A Comprehensive Database for Bioactivity & Medicinal Plants
| S.No. | CHEMBL ID | Compound Name | SMILES | IC50 (nM) 1 | Reference 1 | IC50 (nM) 2 | Reference 2 | IC50 (nM) 3 | Reference 3 | IC50 (nM) 4 | Reference 4 | IC50 (nM) 5 | Reference 5 | CHEMBL ID | Compound Name | S.No. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | CHEMBL ID | Compound Name | Smiles |
IC50(nM)1 | Reference1 | IC50(Nm)2 | Reference2 | IC50(nM)3 | Reference3 | IC50(nM)4 | Reference4 | IC50(nM)5 | Reference5 | CHEMBL ID | Compound Name | 0 |
| 1 | CHEMBL292702 | MAYTANSINE | COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(= |
7.72 | 10.1021/acs.jmedchem.3c01775 | 8.96 | ?10.1021/acs.jmedchem.3c01775 | 9.12 | ?10.1021/jm060319f | 9.13 | 10.1021/acs.jmedchem.3c01775 | 9.8 | ?10.1021/jm060319f | CHEMBL292702 | MAYTANSINE | 1 |
| 2 | CHEMBL719 | MUPIROCIN | C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O |
4.42 | CHEMBL1201862 | 4.76 | CHEMBL1201864 | 4.85 | CHEMBL1201862 | 4.88 | CHEMBL1201868 | 4.98 | CHEMBL1201870 | CHEMBL719 | MUPIROCIN | 2 |
| 3 | CHEMBL601773 | DIHYDROERGOCRISTINE | CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc |
4.6 | 10.1016/j.bmc.2021.116270 | 5.31 | CHEMBL1909046 | 5.48 | CHEMBL1909046 | 5.52 | ?CHEMBL1909046 | 5.52 | CHEMBL1909046 | CHEMBL601773 | DIHYDROERGOCRISTINE | 3 |
| 4 | CHEMBL1200963 | BIMATOPROST | CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O |
4.39 | 10.1093/toxsci/kft176 | 5.3 | CHEMBL3886196 | CHEMBL1200963 | BIMATOPROST | 4 | ||||||
| 5 | CHEMBL224436 | ?JOSAMYCIN | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C) |
5.92 | ?10.1021/jm00215a025 | CHEMBL224436 | ?JOSAMYCIN | 5 | ||||||||
| 6 | CHEMBL437765 | ?RIFAMYCIN | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[ |
4.3 | ?10.6019/CHEMBL3392926 | 4.38 | ?10.6019/CHEMBL3392926 | 4.5 | ?10.1074/jbc.m608207200 | 4.8 | 10.6019/CHEMBL3392926 | 4.91 | 10.1023/a:1023278211849 | CHEMBL437765 | ?RIFAMYCIN | 6 |
| 7 | CHEMBL1439 | TAZOBACTAM SODIUM | C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] |
4.27 | ?10.1016/j.bmcl.2003.12.037 | 4.32 | ?10.1016/s0960-894x(99)00106-7 | 4.29 | ?10.1016/s0960-894x(99)00325-x | 5.4 | ?10.1021/jm00006a022 | 5.59 | 10.1016/s0960-894x(00)00094-9 | CHEMBL1439 | TAZOBACTAM SODIUM | 7 |
| 8 | CHEMBL260538 | ?ULIPRISTAL ACETATE | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C |
9.7 | ?10.1016/j.bmc.2008.01.010 | CHEMBL260538 | ?ULIPRISTAL ACETATE | 8 | ||||||||
| 9 | CHEMBL1614 | DESLANOSIDE | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]4 |
6.53 | CHEMBL1201862 | 7.21 | ?CHEMBL1201862 | CHEMBL1614 | DESLANOSIDE | 9 | ||||||
| 10 | CHEMBL480517 | NITROCEFIN | O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12 |
4 | ?10.1021/acs.jmedchem.0c01441 | CHEMBL480517 | NITROCEFIN | 10 | ||||||||
| 11 | CHEMBL474260 | CARUBICIN | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O |
7.88 | 10.1021/acs.jnatprod.3c00947 | 7.46 | ?10.1021/acs.jnatprod.3c00947 | CHEMBL474260 | CARUBICIN | 11 | ||||||
| 12 | CHEMBL3183453 | NOVOBIOCIN SODIUM | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C |
6.7 | ?10.1128/aac.01235-07 | 6.81 | ?10.1128/aac.01235-07 | 4.57 | ?10.1016/j.ejmech.2018.05.011 | 5.1 | ?10.1021/acs.jmedchem.6b01834 | 4.07 | 10.1016/j.bmcl.2009.11.004 | CHEMBL3183453 | NOVOBIOCIN SODIUM | 12 |
| 13 | CHEMBL1117 | IDARUBICIN | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O |
4.91 | 10.1073/pnas.1118370109 | 5.14 | 10.1021/ml3002852 | 5.14 | 10.1016/j.bmc.2013.03.031 | 5.17 | 10.1128/aac.00803-09 | 5.17 | 10.1128/aac.00803-09 | CHEMBL1117 | IDARUBICIN | 13 |
| 14 | CHEMBL1683590 | ?ERIBULIN | C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@ |
5.51 | 10.1016/j.bmcl.2011.01.111 | 5.51 | 10.1016/j.bmcl.2011.01.097 | 6.69 | 10.1016/j.bmcl.2011.01.111 | 6.69 | 10.1016/j.bmcl.2011.01.097 | 7.7 | ?10.1016/j.bmcl.2011.01.097 | CHEMBL1683590 | ?ERIBULIN | 14 |
| 15 | CHEMBL3137358 | SIMEPREVIR SODIUM | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(- |
5.02 | 10.1016/j.ejmech.2023.115172 | 5.26 | 10.1016/j.ejmech.2023.115172 | 6.1 | 10.1128/aac.01058-08 | 7.43 | 10.1128/aac.01452-09 | 7.89 | 10.1128/aac.01452-09 | CHEMBL3137358 | SIMEPREVIR SODIUM | 15 |
| 16 | CHEMBL3183968 | CEFTRIAXONE SODIUM | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[N |
4.56 | 10.1124/dmd.112.048264 | 5 | 10.1021/acs.jmedchem.5b00482 | 5.26 | 10.1021/jm950886v | 5.6 | 10.1021/jm950886v | 6.3 | 10.1021/jm950886v | CHEMBL3183968 | CEFTRIAXONE SODIUM | 16 |
| 17 | CHEMBL1200523 | CEFAZOLIN SODIUM | Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+] |
5 | 10.1038/nchembio.215 | 4.27 | ?10.1093/toxsci/kft176 | CHEMBL1200523 | CEFAZOLIN SODIUM | 17 | ||||||
| 18 | CHEMBL1200629 | VECURONIUM BROMIDE | CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C |
6.51 | 10.1016/j.ejmech.2012.07.048 | 4.6 | 10.1021/jm301302s | 5.46 | ?10.1021/jm301302s | 5.72 | ?10.1021/jm301302s | CHEMBL1200629 | VECURONIUM BROMIDE | 18 | ||
| 19 | CHEMBL190 | THEOPHYLLINE | Cn1c(=O)c2[nH]cnc2n(C)c1=O |
4 | 10.1021/jm00140a008 | 4.04 | 10.1021/jm00096a008 | 4.05 | 10.1021/jm00345a010 | 4.05 | 10.1021/jm00346a017 | 4.07 | 10.1021/jm00346a017 | CHEMBL190 | THEOPHYLLINE | 19 |
| 20 | CHEMBL221572 | RIBOSTAMYCIN | NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C |
7.05 | ?10.1021/acs.jmedchem.6b00793 | CHEMBL221572 | RIBOSTAMYCIN | 20 | ||||||||
| 21 | CHEMBL235668 | TIPIRACIL | N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl |
7.44 | 10.1016/j.ejmech.2011.01.035 | 7.46 | 10.1016/j.ejmech.2016.10.032 | 7.46 | 10.1016/j.ejmech.2013.03.063 | 7.46 | 10.1016/j.ejmech.2007.07.015 | 7.46 | 10.1016/j.ejmech.2017.12.016 | CHEMBL235668 | TIPIRACIL | 21 |
| 22 | CHEMBL1231 | OXYBUTYNIN | CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 |
4.56 | ?10.1093/toxsci/kft176 | 5.88 | CHEMBL1909046 | 5.95 | CHEMBL1909046 | 6.1 | ?CHEMBL1909046 | 6.22 | CHEMBL1909046 | CHEMBL1231 | OXYBUTYNIN | 22 |
| 23 | CHEMBL3137312 | DASABUVIR | COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C |
6.22 | ?10.1016/j.ejmech.2016.03.005 | 4.81 | 10.1021/acsmedchemlett.0c00440 | CHEMBL3137312 | DASABUVIR | 23 | ||||||
| 24 | CHEMBL484 | ADEFOVIR | Nc1ncnc2c1ncn2CCOCP(=O)(O)O |
4.11 | 10.1016/j.bmcl.2013.12.002 | 4.38 | 10.1016/j.bmcl.2007.08.065 | 4.55 | 10.1006/abio.2000.4633 | 4.62 | 10.1016/j.ejmech.2014.03.051 | 5.11 | 10.1016/j.ejmech.2014.03.051 | CHEMBL484 | ADEFOVIR | 24 |
| 25 | CHEMBL922 | ADEFOVIR DIPIVOXIL | CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C |
4.34 | 10.1093/toxsci/kft176 | 4.43 | 10.1021/acs.jmedchem.9b00182 | 4.87 | 10.1016/j.bmc.2019.07.012 | 4.89 | 10.1016/j.bmc.2008.11.075 | 5.29 | 10.1016/j.bmc.2008.11.075 | CHEMBL922 | ADEFOVIR DIPIVOXIL | 25 |
| 26 | CHEMBL815 | ?DINOPROST | CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O |
5.15 | 10.1093/toxsci/kft176 | 5.35 | 10.1021/jm990542v | 5.35 | 10.1021/jm010264b | 5.38 | 10.1021/jm990542v | 5.38 | 10.1021/jm010264b | CHEMBL815 | ?DINOPROST | 26 |
| 27 | CHEMBL1146 | CEFAMANDOLE | Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1 |
4.05 | 10.1016/s0024-3205(02)01500-x | 4.92 | CHEMBL1201862 | 7 | CHEMBL1201862 | CHEMBL1146 | CEFAMANDOLE | 27 | ||||
| 28 | CHEMBL205596 | CHOLIC ACID | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
4.08 | 10.1021/jm00033a001 | 4.08 | 10.1021/jm00046a007 | 4.3 | 10.1016/j.bmcl.2008.09.013 | 5.22 | 10.1016/j.bmcl.2010.08.014 | 5.28 | 10.1016/j.bmcl.2010.08.014 | CHEMBL205596 | CHOLIC ACID | 28 |
| 29 | CHEMBL1200758 | ?AMPICILLIN SODIUM | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] |
4.47 | 10.1016/j.bmcl.2021.127883 | 5.42 | 10.1016/j.bmcl.2021.127883 | 5.97 | 10.1021/np100568w | 6 | 10.1016/j.ejmech.2018.04.039 | 6.05 | 10.1021/acs.jnatprod.9b01066 | CHEMBL1200758 | ?AMPICILLIN SODIUM | 29 |
| 30 | CHEMBL19215 | METERGOLINE | CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 |
4.78 | 10.1039/C3MD00310H | 5 | 10.1038/nchembio.215 | 5 | 10.1038/nchembio.215 | 5.1 | 10.1038/nchembio.215 | 5.1 | 10.1038/nchembio.215 | CHEMBL19215 | METERGOLINE | 30 |
| 31 | CHEMBL1126 | ?PENICILLIN G SODIUM | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] |
4.05 | 10.1124/dmd.112.049569 | 5.14 | 10.1021/acsmedchemlett.9b00093 | 5.31 | 10.1016/j.ejmech.2013.11.020 | 5.44 | 10.1021/acsmedchemlett.9b00093 | 7.1 | 10.1128/aac.01082-06 | CHEMBL1126 | ?PENICILLIN G SODIUM | 31 |
| 32 | CHEMBL1144 | PRAVASTATIN | CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 |
4.21 | 10.1021/jm300212s | 4.81 | 10.1254/jphs.94.197 | 4.86 | 10.1254/jphs.94.197 | 5.12 | 10.1021/jm070849r | 5.12 | 10.1016/j.bmcl.2007.11.124 | CHEMBL1144 | PRAVASTATIN | 32 |
| 33 | CHEMBL1136 | ?TELITHROMYCIN | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C |
4.4 | 10.1021/jm900729s | 4.52 | 10.1002/hep.27206 | 4.93 | 10.1016/j.ejmech.2019.03.037 | 4.93 | 10.1016/j.ejmech.2019.02.073 | 5.09 | 10.1128/aac.00892-07 | CHEMBL1136 | ?TELITHROMYCIN | 33 |
| 34 | CHEMBL113051 | GIMATECAN | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C |
5.94 | ?CHEMBL1201862 | 6.1 | CHEMBL1201862 | 7.16 | 10.1016/j.bmcl.2008.03.074 | 7.25 | 10.1016/j.bmcl.2008.03.074 | 7.7 | 10.1016/j.bmcl.2008.03.074 | CHEMBL113051 | GIMATECAN | 34 |
| 35 | CHEMBL110458 | MIGALASTAT | OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O |
4 | 10.1021/jm901281m | 4.05 | 10.1021/jm0495881 | 4.05 | 10.1039/c9md00559e | 4.14 | 10.1016/j.bmc.2010.04.048 | 4.3 | 10.1021/jm901281m | CHEMBL110458 | MIGALASTAT | 35 |
| 36 | CHEMBL110691 | ?CHLORMADINONE ACETATE | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C |
5.34 | ?CHEMBL1909046 | 5.52 | CHEMBL1909046 | 7.42 | CHEMBL1909046 | 7.5 | CHEMBL1909046 | 8.28 | CHEMBL1909046 | CHEMBL110691 | ?CHLORMADINONE ACETATE | 36 |
| 37 | CHEMBL221886 | SISOMICIN | CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C) |
8.15 | 10.1016/s0960-894x(03)00085-4 | 8.15 | 10.1016/s0960-894x(03)00085-4 | CHEMBL221886 | SISOMICIN | 37 | ||||||
| 38 | CHEMBL176 | BEKANAMYCIN | NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@ |
4.54 | 10.1021/acs.jmedchem.6b00793 | 5.2 | 10.1016/j.bmcl.2013.11.079 | 5.2 | 10.1039/C4MD00238E | 5.25 | 10.1039/C6MD00263C | 7.4 | 10.1021/acs.jmedchem.6b00793 | CHEMBL176 | BEKANAMYCIN | 38 |
| 39 | CHEMBL269732 | TACROLIMUS ANHYDROUS | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@ |
4.39 | 10.1093/toxsci/kft176 | 4.42 | 10.1016/j.ejmech.2021.113160 | 5.14 | 10.1093/toxsci/kft176 | 5.24 | 10.1021/acs.jnatprod.7b00269 | 5.43 | 10.1007/s00210-003-0814-4 | CHEMBL269732 | TACROLIMUS ANHYDROUS | 39 |
| 40 | CHEMBL3989904 | ?CETHROMYCIN | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC=Cc2cnc3c |
4.55 | 10.1021/jm0102349 | 5.57 | 10.1016/j.ejmech.2019.02.073 | 7.4 | 10.1021/jm0102349 | CHEMBL3989904 | ?CETHROMYCIN | 40 | ||||
| 41 | CHEMBL417 | EPIRUBICIN | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 |
4.83 | ?CHEMBL1201862 | 4.98 | CHEMBL1201862 | 5 | 10.1016/j.ejmech.2012.11.044 | 5.02 | 10.1016/j.ejmech.2012.11.044 | 5.04 | 10.1021/acs.jnatprod.1c00901 | CHEMBL417 | EPIRUBICIN | 41 |
| 42 | CHEMBL4127016 | Apremilast | O=C(c1ccc(-c2cnccn2)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1 |
5.03 | 10.1021/acs.jmedchem.8b00650 | 5.37 | 10.1021/acs.jmedchem.8b00650 | CHEMBL4127016 | Apremilast | 42 | ||||||
| 43 | CHEMBL1010 | CEFOTAXIME SODIUM | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+] |
4.62 | 10.1093/toxsci/kft176 | 5 | ?CHEMBL1201862 | 5.92 | ?CHEMBL1201862 | 7 | 10.1021/acs.jnatprod.9b00187 | 7.52 | 10.1021/acs.jnatprod.9b00187 | CHEMBL1010 | CEFOTAXIME SODIUM | 43 |
| 44 | CHEMBL1051 | LATANOPROST | CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O |
4.89 | 10.1093/toxsci/kft176 | CHEMBL1051 | LATANOPROST | 44 | ||||||||
| 45 | CHEMBL1040 | CALCIFEDIOL ANHYDROUS | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12 |
5.36 | 10.1016/j.ejmech.2021.114005 | 5.93 | 10.1021/acs.jmedchem.0c02179 | 6.3 | 10.1016/j.ejmech.2018.11.028 | 6.32 | 10.1016/j.ejmech.2021.114005 | 6.4 | 10.1016/j.ejmech.2018.11.028 | CHEMBL1040 | CALCIFEDIOL ANHYDROUS | 45 |
| 46 | CHEMBL53463 | DOXORUBICIN | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
4 | 10.1016/j.ejmech.2018.02.027 | 4 | 10.1021/acs.jnatprod.0c00636 | 4 | 10.1016/j.ejmech.2018.02.027 | 4 | 10.1016/j.ejmech.2018.02.027 | 4.01 | 10.1016/j.bmc.2017.06.015 | CHEMBL53463 | DOXORUBICIN | 46 |
| 47 | CHEMBL1186894 | AMRUBICIN | CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O |
5.34 | 10.1021/np100144d | 5.36 | 10.1021/np8001699 | 5.36 | 10.1021/np070247a | 5.9 | 10.1021/np8001699 | 5.9 | 10.1021/np070247a | CHEMBL1186894 | AMRUBICIN | 47 |
| 48 | CHEMBL1751 | DIGOXIN | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H] |
4.03 | 10.1021/np2008076 | 4.07 | 10.1021/acs.jmedchem.9b01372 | 4.32 | 10.1021/np2008076 | 4.47 | 10.1021/acs.jmedchem.9b01372 | 4.88 | 10.1124/mol.112.084152 | CHEMBL1751 | DIGOXIN | 48 |
| 49 | CHEMBL1201118 | ?CEFMETAZOLE SODIUM | CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+] |
5.16 | 10.1016/j.ejmech.2019.06.057 | CHEMBL1201118 | ?CEFMETAZOLE SODIUM | 49 | ||||||||
| 50 | CHEMBL1201748 | ?CABAZITAXEL | CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC( |
6.81 | 10.1016/j.bmc.2021.116224 | 7.2 | 10.1016/j.bmc.2021.116224 | 7.7 | 10.1016/j.bmc.2021.116224 | 7.82 | 10.1021/acs.jmedchem.7b01457 | 7.82 | 10.1016/j.bmc.2021.116224 | CHEMBL1201748 | ?CABAZITAXEL | 50 |
| 51 | CHEMBL1215923 | BIMOSIAMOSE | O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)c |
4.02 | 10.1021/jm060536g | 4.16 | 10.1021/jm0602256 | 4.16 | 10.1021/jm9013696 | CHEMBL1215923 | BIMOSIAMOSE | 51 | ||||
| 52 | CHEMBL388595 | GAMMA ORYZANOL | COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4 |
4.1 | 10.1021/np049889d | 7.8 | 10.1021/np068044u | CHEMBL388595 | GAMMA ORYZANOL | 52 | ||||||
| 53 | CHEMBL493 | BROMOCRIPTINE | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C) |
4.61 | 10.1016/j.ejmech.2019.01.045 | 4.67 | 10.1016/j.bmcl.2020.126965 | 4.88 | 10.1016/j.ejmech.2019.07.007 | 5.17 | CHEMBL1909046 | 5.52 | 10.1016/j.ejmech.2008.12.004 | CHEMBL493 | BROMOCRIPTINE | 53 |
| 54 | CHEMBL281786 | ?DIPRENORPHINE | CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 |
8.74 | 10.1021/jm00102a012 | 8.85 | 10.1021/jm00170a038 | 8.89 | 10.1021/jm00102a012 | 9.15 | 10.1021/jm00102a012 | 9.17 | 10.1021/jm00102a012 | CHEMBL281786 | ?DIPRENORPHINE | 54 |
| 55 | CHEMBL2105950 | AMOXICILLIN SODIUM | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] |
4.53 | 10.1039/d1md00091h | CHEMBL2105950 | AMOXICILLIN SODIUM | 55 | ||||||||
| 56 | CHEMBL1161 | MOMETASONE FUROATE | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CC |
5.3 | CHEMBL1201862 | 5.53 | 10.1124/mol.112.084152 | 5.82 | 10.1128/aac.00431-10 | 5.94 | 10.1124/mol.112.084152 | CHEMBL1161 | MOMETASONE FUROATE | 56 | ||
| 57 | CHEMBL428647 | PACLITAXEL | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4cc |
4.05 | 10.1021/np200241c | 4.05 | 10.1021/jm8006257 | 4.05 | 10.1021/acs.jmedchem.1c00404 | 4.06 | 10.1016/j.ejmech.2013.07.018 | 4.1 | 10.1021/acsmedchemlett.3c00019 | CHEMBL428647 | PACLITAXEL | 57 |
| 58 | CHEMBL32838 | FUMAGILLIN | CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C |
4 | 10.1016/S0960-894X(96)00564-1 | 4.32 | 10.1016/S0960-894X(96)00564-1 | 5.1 | 10.1016/s0960-894x(02)00197-x | 5.3 | 10.1016/s0960-894x(02)00197-x | 6.7 | 10.1021/jm0341103 | CHEMBL32838 | FUMAGILLIN | 58 |
| 59 | CHEMBL1200757 | PANCURONIUM BROMIDE | CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C |
5 | 10.1038/nchembio.215 | 5.17 | 10.1021/jm00018a013 | 5.46 | 10.1016/j.bmcl.2004.05.031 | CHEMBL1200757 | PANCURONIUM BROMIDE | 59 | ||||
| 60 | CHEMBL3989626 | GLAUCARUBIN | CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@H](O)[C@@H](O)[C@]3(C)[C@H]3[C@]4(O)OC[C@]32[C@ |
4.45 | 10.1016/j.bmcl.2012.11.116 | 4.63 | 10.1016/j.bmcl.2012.11.116 | CHEMBL3989626 | GLAUCARUBIN | 60 | ||||||
| 61 | CHEMBL3989596 | ?LEURUBICIN | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](N)CC(C)C)[ |
6.22 | 10.1021/acs.jmedchem.6b01472 | CHEMBL3989596 | ?LEURUBICIN | 61 | ||||||||
| 62 | CHEMBL506569 | LANATOSIDE C | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[ |
6.3 | 10.1021/acs.jmedchem.5b01653 | 6.3 | 10.1021/acs.jmedchem.5b01653 | 6.3 | 10.1021/acs.jmedchem.5b01653 | 6.3 | 10.1021/acs.jmedchem.5b01653 | 6.72 | 10.1016/j.ejmech.2019.05.010 | CHEMBL506569 | LANATOSIDE C | 62 |
| 63 | CHEMBL1747 | TOBRAMYCIN | NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@ |
4.37 | 10.1021/acs.jmedchem.6b00793 | 7.16 | 10.1021/acs.jmedchem.6b00793 | 7.82 | 10.1021/jm400707f | 8.21 | 10.1021/acs.jmedchem.6b00867 | CHEMBL1747 | TOBRAMYCIN | 63 | ||
| 64 | CHEMBL501259 | ?ERITORAN | CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H] |
8.82 | 10.1021/jm800957k | 8.82 | 10.1021/jm800957k | 8.82 | 10.1021/acs.jmedchem.8b01732 | CHEMBL501259 | ?ERITORAN | 64 | ||||
| 65 | CHEMBL1756 | ?ESTRAMUSTINE PHOSPHATE | C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O |
4.21 | 10.1016/j.bmcl.2010.11.117 | 4.38 | 10.1021/acs.jmedchem.0c01944 | 4.39 | 10.1016/j.bmcl.2010.11.117 | 4.45 | 10.1021/acs.jmedchem.0c01944 | 4.77 | 10.1021/acs.jmedchem.1c02008 | CHEMBL1756 | ?ESTRAMUSTINE PHOSPHATE | 65 |
| 66 | CHEMBL2110731 | TOFOGLIFLOZIN ANHYDROUS | CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |
5.07 | 10.1021/jm300884k | 5.07 | 10.1016/j.ejmech.2019.111773 | 8.4 | 10.1016/j.bmc.2018.06.017 | 8.54 | 10.1021/jm300884k | 8.54 | 10.1016/j.ejmech.2019.111773 | CHEMBL2110731 | TOFOGLIFLOZIN ANHYDROUS | 66 |
| 67 | CHEMBL254219 | DIGITOXIN | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H] |
4.51 | 10.1093/toxsci/kft176 | 5.23 | 10.1021/acs.jnatprod.6b01150 | 5.39 | 10.1021/np900210m | 6.13 | 10.1021/np900210m | 6.16 | 10.1021/jm00216a022 | CHEMBL254219 | DIGITOXIN | 67 |
| 68 | CHEMBL264241 | ANIDULAFUNGIN | CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H |
4.92 | 10.1128/aac.01279-08 | 5.33 | 10.1101/2020.03.20.999730 | CHEMBL264241 | ANIDULAFUNGIN | 68 | ||||||
| 69 | CHEMBL3351077 | CEFSULODIN | NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1 |
4.68 | 10.1021/acsmedchemlett.5b00118 | 4.78 | 10.1021/acsmedchemlett.5b00118 | 7.01 | 10.1016/j.ejmech.2017.04.047 | CHEMBL3351077 | CEFSULODIN | 69 | ||||
| 70 | CHEMBL1630578 | TIRILAZAD | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n |
4.64 | CHEMBL1909046, DrugMatrix in vitro pharmacology data, Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 4.69 | CHEMBL1909046, DrugMatrix in vitro pharmacology data, Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 4.73 | CHEMBL1909046, DrugMatrix in vitro pharmacology data, Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 4.75 | 10.1021/jm00166a010 | 4.75 | 10.1021/jm00101a025 | CHEMBL1630578 | TIRILAZAD | 70 |
| 71 | CHEMBL2303619 | CHROMOMYCIN A3 | CO[C@@H]1[C@H](O)C[C@@H](O[C@@H]2C[C@H](Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@@H](O[C@H]3C[C@@H](O[C@H]4C |
5.05 | 10.1016/j.bmcl.2004.07.043 | 5.52 | 10.1016/j.bmcl.2004.07.043 | 6 | 10.1016/j.bmcl.2012.05.015 | 6.89 | 10.1016/j.bmcl.2012.05.015 | 7 | 10.1016/j.bmcl.2012.05.015 | CHEMBL2303619 | CHROMOMYCIN A3 | 71 |
| 72 | CHEMBL3039594 | GENTAMICIN SULFATE | CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C |
4.04 | 10.1128/aac.00405-08 | 4.21 | 10.1016/j.bmc.2010.03.060 | 4.21 | 10.1039/C0MD00195C | 4.21 | 10.1021/jm3012992 | 4.35 | 10.1016/0960-894X(95)00467-8 | CHEMBL3039594 | GENTAMICIN SULFATE | 72 |
| 73 | CHEMBL1518 | PROPYLTHIOURACIL | CCCc1cc(=O)[nH]c(=S)[nH]1 |
5.24 | 10.1021/acs.jmedchem.5b00963 | 5.47 | 10.1021/acs.jmedchem.5b00963 | 5.55 | 10.1021/acs.jmedchem.5b00963 | CHEMBL1518 | PROPYLTHIOURACIL | 73 | ||||
| 74 | CHEMBL240597 | CHENODIOL | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
4.72 | 10.1016/j.ejmech.2015.05.044 | 4.97 | 10.1002/hep.27206 | CHEMBL240597 | CHENODIOL | 74 | ||||||
| 75 | CHEMBL1095930 | CEFUROXIME AXETIL | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1 |
4.55 | 10.1093/toxsci/kft176 | CHEMBL1095930 | CEFUROXIME AXETIL | 75 | ||||||||
| 76 | CHEMBL1200820 | PIPERACILLIN SODIUM | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+] |
6.78 | 10.1021/acs.jmedchem.5b00586 | CHEMBL1200820 | PIPERACILLIN SODIUM | 76 | ||||||||
| 77 | CHEMBL1201244 | ROCURONIUM | C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)= |
5.6 | 10.1016/j.ejmech.2012.07.048 | CHEMBL1201244 | ROCURONIUM | 77 | ||||||||
| 78 | CHEMBL1908376 | SEOCALCITOL | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O |
9.6 | 10.1016/S0960-894X(00)80126-2 | CHEMBL1908376 | SEOCALCITOL | 78 | ||||||||
| 79 | CHEMBL2103963 | BICILLIN V2 | CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N |
4.13 | 10.1124/dmd.112.049569 | CHEMBL2103963 | BICILLIN V2 | 79 | ||||||||
| 80 | CHEMBL1651649 | RAMNODIGIN | C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C |
7.25 | 10.1021/ml100219d | 7.28 | 10.1021/ml100291n | 7.29 | 10.1021/ml100291n | 7.32 | 10.1021/ml100290d | CHEMBL1651649 | RAMNODIGIN | 80 | ||
| 81 | CHEMBL1923952 | GLYCYRRHIZINATE DIPOTASSIUM | CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H]( |
4.01 | 10.1016/j.ejmech.2019.111921 | 4.08 | 10.1021/np000393f | 4.21 | 10.1016/j.bmcl.2016.04.082 | 4.4 | 10.1021/acs.jnatprod.5b00877 | 4.4 | 10.1016/j.bmcl.2016.04.082 | CHEMBL1923952 | GLYCYRRHIZINATE DIPOTASSIUM | 81 |
| 82 | CHEMBL2028665 | REMOGLIFLOZIN ETABONATE | CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O |
5.6 | 10.1021/acs.jmedchem.2c00867 | 5.6 | 10.1016/j.bmc.2021.116033 | CHEMBL2028665 | REMOGLIFLOZIN ETABONATE | 82 | ||||||
| 83 | CHEMBL1200865 | LOTEPREDNOL ETABONATE | CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C |
4.39 | 10.1093/toxsci/kft176 | 4.75 | 10.21203/rs.3.rs-23951/v1 | 4.81 | 10.1093/toxsci/kft176 | CHEMBL1200865 | LOTEPREDNOL ETABONATE | 83 | ||||
| 84 | CHEMBL1201752 | IXABEPILONE | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 |
6.71 | 10.1016/j.ejmech.2019.111584 | 6.82 | 10.1016/j.ejmech.2019.111584 | 7.46 | 10.1016/j.ejmech.2019.111584 | 8.1 | 10.1016/j.ejmech.2019.111584 | 8.18 | 10.1021/acs.jmedchem.7b00315 | CHEMBL1201752 | IXABEPILONE | 84 |
| 85 | CHEMBL977 | ?HYDROCORTISONE HEMISUCCINATE ANHYDROUS | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O |
4.37 | 10.1021/acs.jnatprod.9b00089 | 4.9 | 10.1038/nchembio.215 | CHEMBL977 | ?HYDROCORTISONE HEMISUCCINATE ANHYDROUS | 85 | ||||||
| 86 | CHEMBL962 | EPOPROSTENOL SODIUM | CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])O[C@H]2C[C@H]1O.[Na+] |
5.1 | 10.1021/jm00097a006 | 8.1 | 10.1021/jm00076a018 | 8.59 | 10.1021/jm00153a001 | 9.18 | 10.1021/jm00153a001 | CHEMBL962 | EPOPROSTENOL SODIUM | 86 | ||
| 87 | CHEMBL991 | ?STAVUDINE | Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O |
4.14 | ?CHEMBL1201862,PubChem BioAssay data set | 4.15 | 10.1021/jm00163a043 | 4.16 | 10.1021/jm00123a018 | 4.17 | ?CHEMBL1201862, PubChem BioAssay data set | 4.22 | CHEMBL1201862, PubChem BioAssay data set | CHEMBL991 | ?STAVUDINE | 87 |
| 88 | CHEMBL1323 | DARUNAVIR | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 |
4 | 10.1016/j.vascn.2014.07.002 | 4 | 10.1016/j.vascn.2014.07.002 | 4 | 10.1016/j.vascn.2014.07.002 | 4.04 | 10.6019/CHEMBL3392926 | 4.2 | 10.1016/j.vascn.2014.07.002 | CHEMBL1323 | DARUNAVIR | 88 |
| 89 | CHEMBL483 | TENOFOVIR | C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O |
4.34 | 10.1021/acs.jmedchem.1c01083 | 4.77 | 10.1016/j.ejmech.2014.03.051 | 4.8 | 10.1021/acsmedchemlett.9b00184 | 4.91 | 10.1016/j.bmcl.2007.08.065 | 4.96 | 10.1016/j.ejmech.2014.03.051 | CHEMBL483 | TENOFOVIR | 89 |
| 90 | CHEMBL84 | TOPOTECAN | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 |
4.15 | 10.1016/j.bmcl.2015.12.014 | 4.21 | 10.1021/jm301302s | 4.33 | 10.1016/j.bmcl.2008.03.074 | 4.58 | 10.1021/acs.jmedchem.1c02026 | 4.64 | 10.1016/j.ejmech.2021.113817 | CHEMBL84 | TOPOTECAN | 90 |
| 91 | CHEMBL92 | DOCETAXEL ANHYDROUS | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C) |
4.38 | 10.1021/acs.jnatprod.7b01047 | 4.39 | 10.1093/toxsci/kft176 | 4.6 | 10.1016/j.bmc.2019.02.005 | 4.67 | 10.1016/j.ejmech.2016.05.045 | 4.67 | 10.1021/acs.jnatprod.7b00857 | CHEMBL92 | DOCETAXEL ANHYDROUS | 91 |
| 92 | CHEMBL503 | ?LOVASTATIN | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 |
4.17 | 10.1023/a:1011036428972 | 4.33 | 10.1074/jbc.m610350200 | 4.46 | 10.1021/jm400179b | 4.48 | ?CHEMBL1201862, PubChem BioAssay data set | 4.49 | 10.1006/bbrc.2001.6000 | CHEMBL503 | ?LOVASTATIN | 92 |
| 93 | CHEMBL12314 | MESULERGINE | CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 |
6.54 | 10.1021/jm500880c | 6.92 | 10.1021/jm8014553 | 8.28 | 10.1016/j.ejmech.2019.04.064 | 8.67 | 10.1021/jm970376w | 8.72 | 10.1021/jm058018d | CHEMBL12314 | MESULERGINE | 93 |
| 94 | CHEMBL531 | ?PERGOLIDE | CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 |
5.1 | 10.1016/j.ejmech.2019.01.045 | 5.48 | CHEMBL1909046, DrugMatrix in vitro pharmacology data, Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.51 | CHEMBL1909046, DrugMatrix in vitro pharmacology data, Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.58 | CHEMBL1909046, DrugMatrix in vitro pharmacology data, Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.71 | CHEMBL1909046, DrugMatrix in vitro pharmacology data, Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL531 | ?PERGOLIDE | 94 |
| 95 | CHEMBL103 | PROGESTERONE | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
4.02 | 10.1006/bbrc.2001.6000 | 4.05 | 10.1006/bbrc.2001.6000 | 4.31 | 10.1016/j.bmc.2007.07.024 | 4.32 | 10.1016/j.bmc.2007.07.024 | 4.32 | 10.1016/j.bmc.2008.07.034 | CHEMBL103 | PROGESTERONE | 95 |
| 96 | CHEMBL562 | GRISEOFULVIN | COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O |
4.06 | 10.6019/CHEMBL3392926 | 4.06 | 10.1021/acs.jnatprod.6b00829 | 4.06 | 10.6019/CHEMBL3392926 | 4.12 | 10.1016/j.ejmech.2016.03.071 | 4.12 | 10.6019/CHEMBL3392926 | CHEMBL562 | GRISEOFULVIN | 96 |
| 97 | CHEMBL575 | METHICILLIN | COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O |
6.52 | 10.1021/acs.jnatprod.9b00187 | 7.52 | 10.1021/acs.jnatprod.9b00187 | CHEMBL575 | METHICILLIN | 97 | ||||||
| 98 | CHEMBL135 | ESTRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O |
4.07 | 10.1074/jbc.273.49.32776 | 4.08 | 10.1016/s0960-894x(98)00330-8 | 4.08 | 10.1021/jm0001166 | 4.22 | 10.1016/j.ejmech.2019.01.045 | 4.3 | 10.1002/jat.2784 | CHEMBL135 | ESTRADIOL | 98 |
| 99 | CHEMBL659 | ?GALANTAMINE | COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 |
4.05 | 10.1016/j.bmc.2015.06.005 | 4.13 | 10.1021/np800671p | 4.18 | 10.1039/C5MD00274E | 4.29 | 10.1021/np800671p | 4.34 | 10.1016/j.ejmech.2016.08.037 | CHEMBL659 | ?GALANTAMINE | 99 |
| 100 | CHEMBL691 | ETHINYL ESTRADIOL | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
4.36 | 10.1124/dmd.110.035030 | 4.48 | 10.1021/jm400467w | 4.48 | ?CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coord | 4.57 | ?CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coord | 4.59 | ?CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coord | CHEMBL691 | ETHINYL ESTRADIOL | 100 |
| 101 | CHEMBL152 | CIDOFOVIR ANHYDROUS | Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1 |
4 | 10.1016/j.bmcl.2006.06.066 | 4 | 10.1021/jm2001426 | 4.22 | 10.1006/abio.2000.4633 | 4.32 | 10.1016/j.bmc.2008.11.075 | 4.33 | 10.1016/j.bmcl.2022.129080 | CHEMBL152 | CIDOFOVIR ANHYDROUS | 101 |
| 102 | CHEMBL772 | RESERPINE | COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1 |
4.17 | 10.1093/toxsci/kft176 | 4.17 | 10.1021/np058007n | 4.58 | 10.1016/j.bmc.2008.07.034 | 4.7 | 10.1021/np058007n | 4.9 | 10.1016/j.ejmech.2017.06.047 | CHEMBL772 | RESERPINE | 102 |
| 103 | CHEMBL38992 | ETISULERGINE | CCN(CC)S(=O)(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
5.48 | 10.1021/jm00148a030 | 5.48 | 10.1021/jm00381a017 | 6.32 | 10.1021/jm00148a030 | 6.32 | 10.1021/jm00381a017 | 6.92 | 10.1021/jm00156a007 | CHEMBL38992 | ETISULERGINE | 103 |
| 104 | CHEMBL159 | VINBLASTINE | CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H |
4.21 | 10.1023/a:1023278211849 | 4.33 | 10.1016/j.ejmech.2015.01.011 | 4.36 | 10.1016/j.ejmech.2015.01.011 | 4.47 | 10.1021/jm020941h | 4.52 | 10.1074/jbc.271.16.9683 | CHEMBL159 | VINBLASTINE | 104 |
| 105 | CHEMBL431733 | NAMODENOSON | CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O |
4.9 | 10.1038/nchembio.215 | 4.9 | 10.1038/nchembio.215 | 5 | 10.1038/nchembio.215 | 5 | 10.1038/nchembio.215 | 5 | 10.1038/nchembio.215 | CHEMBL431733 | NAMODENOSON | 105 |
| 106 | CHEMBL440283 | ANDROSTENEDIOL | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O |
4.43 | 10.1016/j.bmc.2021.116417 | 5.65 | 10.1016/j.bmc.2021.116417 | 5.86 | 10.1021/jm050403f | 6.64 | 10.1016/j.bmcl.2007.09.001 | 6.67 | 10.1016/j.bmcl.2005.11.014 | CHEMBL440283 | ANDROSTENEDIOL | 106 |
| 107 | CHEMBL70046 | SORIVUDINE | O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br |
4.37 | 10.1016/j.bmc.2007.01.049 | 4.55 | 10.1016/j.bmc.2007.01.049 | 5.44 | 10.1016/j.bmc.2007.01.049 | 5.5 | 10.1016/j.bmc.2007.01.049 | 6.7 | 10.1021/jm0701472 | CHEMBL70046 | SORIVUDINE | 107 |
| 108 | CHEMBL318153 | EDOXUDINE | CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O |
4.12 | ?CHEMBL1201862,PubChem BioAssay data set | 4.48 | 10.1021/jm061445m | 4.73 | ?CHEMBL1201862,PubChem BioAssay data set | 4.73 | ?CHEMBL1201862,PubChem BioAssay data set | 4.79 | ?CHEMBL1201862,PubChem BioAssay data set | CHEMBL318153 | EDOXUDINE | 108 |
| 109 | CHEMBL112570 | ?CHOLESTEROL | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
5.09 | 10.1006/bbrc.2000.3554 | CHEMBL112570 | ?CHOLESTEROL | 109 | ||||||||
| 110 | CHEMBL1042 | CHOLECALCIFEROL | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 |
4.51 | 10.1016/j.bmcl.2019.02.028 | 4.53 | 10.1016/j.bmcl.2011.12.081 | 4.66 | 10.1016/j.bmcl.2019.02.028 | 4.87 | 10.1016/j.ejmech.2021.114005 | 4.96 | 10.1016/j.bmcl.2019.02.028 | CHEMBL1042 | CHOLECALCIFEROL | 110 |
| 111 | CHEMBL127 | MEROPENEM | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 |
7.7 | 10.1021/acs.jnatprod.9b00187 | 8 | 10.1021/acs.jnatprod.9b00187 | 8 | 10.1021/acs.jnatprod.9b00187 | CHEMBL127 | MEROPENEM | 111 | ||||
| 112 | CHEMBL435191 | EDOTECARIN | O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO |
4.75 | 10.1021/jm801641t | 6.08 | 10.1021/jm801641t | 6.71 | 10.1016/j.bmcl.2012.06.016 | 7.16 | 10.1021/jm801641t | 8.19 | 10.1016/j.bmcl.2012.06.016 | CHEMBL435191 | EDOTECARIN | 112 |
| 113 | CHEMBL170 | QUININE | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 |
4 | 10.1124/dmd.112.047068 | 4 | 10.1021/jm400282d | 4.03 | 10.1016/j.bmc.2022.116855 | 4.04 | 10.1016/j.bmc.2022.116855 | 4.06 | 10.1006/bbrc.2001.6000 | CHEMBL170 | QUININE | 113 |
| 114 | CHEMBL185073 | PANCURONIUM | CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C |
5.46 | 10.1016/j.bmcl.2004.05.031 | CHEMBL185073 | PANCURONIUM | 114 | ||||||||
| 115 | CHEMBL197669 | ST1535 | CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1 |
6.37 | 10.1021/jm400491x | CHEMBL197669 | ST1535 | 115 | ||||||||
| 116 | CHEMBL220190 | ASCORBYL PALMITATE | CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O |
4.2 | 10.1016/s0960-894x(00)00288-2 | 4.2 | 10.1016/j.bmc.2015.09.007 | 4.24 | 10.1016/j.bmcl.2006.07.087 | 4.28 | 10.1016/j.bmcl.2019.02.028 | 5.07 | 10.1016/j.bmcl.2019.02.028 | CHEMBL220190 | ASCORBYL PALMITATE | 116 |
| 117 | CHEMBL1489 | AZACITIDINE | Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 |
4.3 | ?CHEMBL1201862,PubChem BioAssay data set | 4.34 | ?CHEMBL1201862,PubChem BioAssay data set | 4.37 | ?CHEMBL1201862,PubChem BioAssay data set | 4.4 | ?CHEMBL1201862,PubChem BioAssay data set | 4.45 | ?CHEMBL1201862,PubChem BioAssay data set | CHEMBL1489 | AZACITIDINE | 117 |
| 118 | CHEMBL371197 | TRIDOLGOSIR | O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O |
4.7 | 10.1016/j.bmc.2008.06.021 | 5.76 | 10.1021/jm00129a011 | 6.4 | 10.1021/jm0409019 | 7 | 10.1016/j.bmc.2011.09.046 | 7.3 | 10.1016/j.bmc.2008.06.021 | CHEMBL371197 | TRIDOLGOSIR | 118 |
| 119 | CHEMBL174095 | DELERGOTRILE | CN1C[C@@H](CC#N)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 |
6.28 | 10.1021/jm00156a007 | 6.58 | 10.1021/jm00156a007 | CHEMBL174095 | DELERGOTRILE | 119 | ||||||
| 120 | CHEMBL370143 | ?PAROMOMYCIN | NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H |
4.06 | 10.1021/acs.jmedchem.7b01581 | 4.07 | 10.1021/jm301172v | 4.11 | 10.1021/acs.jmedchem.7b01581 | 4.19 | 10.1021/acs.jmedchem.7b01581 | 4.19 | 10.1021/acs.jmedchem.7b01581 | CHEMBL370143 | ?PAROMOMYCIN | 120 |
| 121 | CHEMBL253144 | ?CORTODOXONE | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO |
4.9 | 10.1038/nchembio.215 | 4.9 | 10.1038/nchembio.215 | 4.9 | 10.1038/nchembio.215 | 5 | 10.1038/nchembio.215 | 5 | 10.1038/nchembio.215 | CHEMBL253144 | ?CORTODOXONE | 121 |
| 122 | CHEMBL553025 | VINORELBINE | CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](O |
4.58 | 10.1021/np100086x | 4.64 | 10.1016/j.bmcl.2015.09.039 | 4.76 | 10.1021/np100086x | 4.91 | 10.6019/CHEMBL1201861 | 4.92 | 10.6019/CHEMBL1201861 | CHEMBL553025 | VINORELBINE | 122 |
| 123 | CHEMBL196003 | PROMEGESTONE | CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C |
5.88 | 10.1021/jm050403f | 9.63 | 10.1016/j.ejmech.2018.08.006 | CHEMBL196003 | PROMEGESTONE | 123 | ||||||
| 124 | CHEMBL206031 | BRECANAVIR | Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2) |
4.62 | 10.1128/aac.00671-07 | 8.09 | 10.1016/j.bmcl.2006.01.035 | 8.27 | 10.1016/j.bmcl.2006.01.035 | 8.32 | 10.1016/j.bmcl.2006.01.035 | 8.77 | 10.1016/j.bmcl.2006.01.035 | CHEMBL206031 | BRECANAVIR | 124 |
| 125 | CHEMBL506678 | SITOGLUSIDE | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C |
4.11 | 10.1016/j.ejmech.2019.06.034 | 4.5 | 10.1021/acs.jmedchem.1c00386 | 4.5 | 10.1016/j.bmc.2009.02.008 | 4.58 | 10.1021/np030531b | CHEMBL506678 | SITOGLUSIDE | 125 | ||
| 126 | CHEMBL259898 | PRASTERONE SULFURIC ACID | C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
5.52 | 10.1016/s1357-2725(03)00236-x | CHEMBL259898 | PRASTERONE SULFURIC ACID | 126 | ||||||||
| 127 | CHEMBL452231 | ?TENIPOSIDE | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O) |
4.2 | 10.1021/acs.jmedchem.9b01354 | 4.46 | 10.1093/toxsci/kft176 | 4.65 | 10.1021/acs.jmedchem.9b01354 | 4.69 | 10.1093/toxsci/kft176 | 4.83 | 10.1021/acs.jmedchem.9b01354 | CHEMBL452231 | ?TENIPOSIDE | 127 |
| 128 | CHEMBL453514 | SPIRAMYCIN | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[ |
4.46 | 10.1021/acs.jmedchem.6b00764 | 4.48 | 10.1021/acs.jmedchem.6b00764 | 4.5 | 10.1021/acs.jmedchem.6b00764 | 4.51 | 10.1021/acs.jmedchem.6b00764 | 4.52 | 10.1021/acs.jmedchem.6b00764 | CHEMBL453514 | SPIRAMYCIN | 128 |
| 129 | CHEMBL469912 | PUROMYCIN | COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1 |
4.08 | 10.1016/j.bmc.2008.02.029 | 4.1 | 10.1016/j.bmc.2008.02.029 | 4.39 | 10.1016/j.ejmech.2017.07.048 | 4.57 | 10.1016/j.bmc.2008.02.029 | 4.7 | 10.1021/np070458f | CHEMBL469912 | PUROMYCIN | 129 |
| 130 | CHEMBL267431 | ASOPRISNIL | COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C |
5.7 | 10.1016/j.bmcl.2012.09.077 | 5.72 | 10.1021/jm701080t | 5.8 | 10.1021/jm701080t | 5.8 | 10.1016/j.bmcl.2012.09.077 | 6.92 | 10.1016/j.bmcl.2012.09.077 | CHEMBL267431 | ASOPRISNIL | 130 |
| 131 | CHEMBL485980 | BUCLADESINE | CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC |
4.54 | 10.1021/np9902791 | CHEMBL485980 | BUCLADESINE | 131 | ||||||||
| 132 | CHEMBL1643 | RIBAVIRIN | NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 |
4 | 10.1016/j.bmcl.2018.07.029 | 4 | 10.1016/j.bmc.2008.11.075 | 4.01 | 10.1021/acs.jmedchem.0c00312 | 4.02 | 10.1016/j.bmcl.2007.06.049 | 4.02 | 10.1021/np9003245 | CHEMBL1643 | RIBAVIRIN | 132 |
| 133 | CHEMBL429910 | DAPAGLIFLOZIN | CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 |
4.91 | 10.1016/j.ejmech.2019.07.032 | 5.5 | 10.1021/jm401780b | 5.51 | 10.1016/j.bmcl.2011.06.032 | 5.74 | 10.1016/j.bmc.2018.06.017 | 5.75 | 10.1021/acs.jmedchem.6b01134 | CHEMBL429910 | DAPAGLIFLOZIN | 133 |
| 134 | CHEMBL462018 | ?TRICIRIBINE PHOSPHATE | CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23 |
4.7 | 10.1021/jm990236h | 4.7 | 10.1021/jm990205m | 4.72 | 10.1021/jm990205m | 4.72 | 10.1021/jm990236h | 5 | 10.1021/jm990205m | CHEMBL462018 | ?TRICIRIBINE PHOSPHATE | 134 |
| 135 | CHEMBL1660 | ?RIFAPENTINE | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C |
4.09 | 10.1093/toxsci/kft176 | 4.45 | 10.1093/toxsci/kft176 | 4.79 | 10.1093/toxsci/kft176 | 5 | 10.1093/toxsci/kft176 | CHEMBL1660 | ?RIFAPENTINE | 135 | ||
| 136 | CHEMBL485253 | METHYSERGIDE | CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 |
4.48 | 10.1124/dmd.112.047068 | 6.04 | 10.1021/jm00050a008 | 6.45 | 10.1073/pnas.1118370109 | 7.5 | 10.1021/jm00395a013 | 7.7 | 10.1021/np50122a017 | CHEMBL485253 | METHYSERGIDE | 136 |
| 137 | CHEMBL504459 | ?NOGALAMYCIN | COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@]1(C)O)C(=O)c1 |
4.23 | 10.1021/jm030253d | 7 | 10.1021/jm0400101 | CHEMBL504459 | ?NOGALAMYCIN | 137 | ||||||
| 138 | CHEMBL451930 | PLITIDEPSIN | CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@ |
6.3 | 10.1021/acs.jmedchem.0c01746 | 6.3 | 10.1021/acs.jmedchem.0c01746 | 7 | 10.1021/acs.jmedchem.0c01746 | 8.8 | 10.1016/j.ejmech.2023.115503 | 9.3 | 10.1021/acs.jmedchem.0c01746 | CHEMBL451930 | PLITIDEPSIN | 138 |
| 139 | CHEMBL501756 | BRUCINE | COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 |
4.74 | 10.1016/j.ejmech.2020.113149 | CHEMBL501756 | BRUCINE | 139 | ||||||||
| 140 | CHEMBL538867 | ?PATIDEGIB | CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@ |
8.85 | 10.1021/jm900305z | CHEMBL538867 | ?PATIDEGIB | 140 | ||||||||
| 141 | CHEMBL1200585 | OXYMETHOLONE | C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O |
4.31 | 10.1093/toxsci/kft176 | 6.69 | CHEMBL1909046, DrugMatrix in vitro pharmacology data, Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL1200585 | OXYMETHOLONE | 141 | ||||||
| 142 | CHEMBL1200530 | CEFOXITIN SODIUM | CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+] |
4.39 | ?CHEMBL1201862,PubChem BioAssay data set | 5.03 | ?CHEMBL1201862,PubChem BioAssay data set | 5.15 | ?CHEMBL1201862,PubChem BioAssay data set | CHEMBL1200530 | CEFOXITIN SODIUM | 142 | ||||
| 143 | CHEMBL1200648 | ROCURONIUM BROMIDE | C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)= |
5.6 | 10.1016/j.ejmech.2012.07.048 | CHEMBL1200648 | ROCURONIUM BROMIDE | 143 | ||||||||
| 144 | CHEMBL1399124 | SYROSINGOPINE | CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H] |
4.58 | CHEMBL1201862,PubChem BioAssay data set | 4.71 | CHEMBL1201862,PubChem BioAssay data set | 9 | 10.1016/j.ejmech.2021.113806 | 9 | 10.1016/j.ejmech.2021.113806 | CHEMBL1399124 | SYROSINGOPINE | 144 | ||
| 145 | CHEMBL1200701 | DICLOXACILLIN SODIUM | Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] |
5.7 | 10.1124/mol.112.084152 | 6.17 | 10.1124/mol.112.084152 | CHEMBL1200701 | DICLOXACILLIN SODIUM | 145 | ||||||
| 146 | CHEMBL1201356 | METHYLERGONOVINE | CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
5.53 | ?CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coord | 5.8 | ?CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coord | 5.97 | ?CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coord | 6.08 | ?CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coord | 6.34 | ?CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coord | CHEMBL1201356 | METHYLERGONOVINE | 146 |
| 147 | CHEMBL1628161 | MOXESTROL | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C |
8.54 | 10.1016/s0960-894x(01)00679-5 | 8.6 | 10.1016/s0960-894x(00)00015-9 | CHEMBL1628161 | MOXESTROL | 147 | ||||||
| 148 | CHEMBL2106399 | KITASAMYCIN | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C) |
5.13 | 10.1021/jm00215a025 | 5.81 | CHEMBL1909046, DrugMatrix in vitro pharmacology data, Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 6 | 10.1021/jm00215a025 | CHEMBL2106399 | KITASAMYCIN | 148 | ||||
| 149 | CHEMBL1808388 | BEXAGLIFLOZIN | OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O |
5.25 | 10.1016/j.bmcl.2011.06.032 | 8.64 | 10.1016/j.bmcl.2011.06.032 | CHEMBL1808388 | BEXAGLIFLOZIN | 149 | ||||||
| 150 | CHEMBL1237070 | MICAFUNGIN SODIUM | CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H] |
4.68 | 10.1016/j.ejmech.2022.114346 | 4.99 | 10.1016/j.ejmech.2022.114753 | CHEMBL1237070 | MICAFUNGIN SODIUM | 150 | ||||||
| 151 | CHEMBL1237054 | PLICAMYCIN | CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O |
6.08 | 10.1073/pnas.1118370109 | 6.52 | 10.1021/np0400858 | 6.7 | 10.1021/np0400858 | 6.96 | 10.1021/np50063a010 | 7 | 10.1021/np0400858 | CHEMBL1237054 | PLICAMYCIN | 151 |
| 152 | CHEMBL3989572 | COUMERMYCIN SODIUM | CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc |
7.4 | 10.1128/aac.00392-07 | CHEMBL3989572 | COUMERMYCIN SODIUM | 152 | ||||||||
| 153 | CHEMBL3989692 | ?ISTAROXIME | CCCON=C1CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
6.96 | 10.1016/j.bmc.2010.04.095 | 7.25 | 10.1021/jm800257s | CHEMBL3989692 | ?ISTAROXIME | 153 | ||||||
| 154 | SCHEMBL94717 | 1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanol. | C(#Cc1cn[nH]c1)CCN1CCC(Cc2ccccc2)CC1 |
4.17 | 10.1016/s0960-894x(99)00482-5 | 7.13 | 10.1016/s0960-894x(99)00482-5 | SCHEMBL94717 | 1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanol. | 154 | ||||||
| 155 | CHEMBL2079793 | PENCICLOVIR SODIUM | Nc1nc([O-])c2ncn(CCC(CO)CO)c2n1.[Na+] |
4.02 | 10.1021/acs.jmedchem.0c00626 | 4.03 | 10.1016/j.bmc.2019.02.005 | 4.07 | 10.1128/aac.01284-06 | 4.1 | 10.1021/jm950029r | 4.8 | 10.1016/j.bmcl.2012.11.017 | CHEMBL2079793 | PENCICLOVIR SODIUM | 155 |
| 156 | CHEMBL511142 | BUPRENORPHINE | CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 |
5.1 | 10.1016/j.ejmech.2010.11.042 | 5.12 | 10.1016/j.bmcl.2005.03.080 | 7.67 | 10.1016/s0960-894x(99)00085-2 | 7.82 | 10.1016/j.bmcl.2008.10.134 | 8.09 | 10.1016/s0960-894x(99)00085-2 | CHEMBL511142 | BUPRENORPHINE | 156 |
| 157 | CHEMBL3989700 | COUMERMYCIN | CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[ |
7.4 | 10.1128/aac.00392-07 | CHEMBL3989700 | COUMERMYCIN | 157 | ||||||||
| 158 | CHEMBL499593 | CHETOMIN | CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO |
6.27 | 10.1016/j.bmc.2019.01.042 | 6.77 | 10.1016/j.ejmech.2012.08.010 | 7.18 | 10.1016/j.ejmech.2012.08.010 | CHEMBL499593 | CHETOMIN | 158 | ||||
| 159 | CHEMBL491510 | ?TALERANOL | C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 |
4.42 | 10.1021/jm050403f | 4.65 | 10.1016/j.bmcl.2016.06.007 | 4.8 | 10.1021/jm050403f | 4.81 | 10.1021/np200062x | 4.82 | 10.1021/np020556v | CHEMBL491510 | ?TALERANOL | 159 |
| 160 | CHEMBL297884 | CILUPREVIR | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3cs |
5.52 | 10.1021/jm0400101 | 5.81 | 10.1016/j.bmcl.2011.11.109 | 8.52 | 10.1021/jm0342414 | 8.52 | 10.1021/jm100690x | 8.52 | 10.1016/j.bmcl.2008.02.053 | CHEMBL297884 | CILUPREVIR | 160 |
| 161 | CHEMBL501849 | SIMEPREVIR | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3n |
5.02 | 10.1016/j.ejmech.2023.115172 | 5.26 | 10.1016/j.ejmech.2023.115172 | 6.1 | 10.1128/aac.01058-08 | 7.43 | 10.1128/aac.01452-09 | 7.89 | 10.1128/aac.01452-09 | CHEMBL501849 | SIMEPREVIR | 161 |
| 162 | CHEMBL219553 | GIGANTOL | COc1cc(O)cc(CCc2ccc(O)c(OC)c2)c1 |
4.11 | 10.1016/j.ejmech.2020.112530 | 4.13 | 10.1016/j.ejmech.2020.112530 | 4.17 | 10.1016/j.ejmech.2020.112530 | 4.19 | 10.1016/j.ejmech.2020.112530 | 4.21 | 10.1016/j.ejmech.2020.112530 | CHEMBL219553 | GIGANTOL | 162 |
| 163 | CHEMBL296373 | EDATREXATE | CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
4.98 | 10.1021/jm00396a029 | 5.03 | 10.1021/jm00396a029 | 5.75 | 10.1021/jm00396a029 | 6.77 | 10.1021/jm00396a029 | 7.05 | 10.1021/jm00396a029 | CHEMBL296373 | EDATREXATE | 163 |
| 164 | SCHEMBL109602 | 3,4-Dimethoxyephedrine. | N=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[C@@H]1C(=O)O |
7.89 | 10.1016/s0960-894x(02)00688-1 | SCHEMBL109602 | 3,4-Dimethoxyephedrine. | 164 | ||||||||
| 165 | CHEMBL277465 | DENBUFYLLINE | CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O |
9.77 | 10.1021/jm990558l | CHEMBL277465 | DENBUFYLLINE | 165 | ||||||||
| 166 | CHEMBL73151 | TERGURIDE | CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
7.16 | 10.1021/jm00130a008 | 7.6 | 10.1021/jm00130a008 | 8.4 | 10.1021/jm00130a008 | CHEMBL73151 | TERGURIDE | 166 | ||||
| 167 | CHEMBL341028 | Lurtotecan | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3.O=C(O)C(F)(F)F |
6.38 | 10.1021/jm00003a001 | 6.99 | 10.1021/jm00003a001 | 7.42 | 10.1021/jm00003a001 | 7.8 | 10.1021/jm00003a001 | 8.22 | 10.1021/jm00003a001 | CHEMBL341028 | Lurtotecan | 167 |
| 168 | CHEMBL463337 | 3,5-Dicaffeoylquinic Acid Methyl Ester | COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 |
4.37 | 10.1016/j.bmcl.2013.01.115 | 4.37 | 10.1016/j.bmcl.2018.02.052 | 5.04 | 10.1016/j.bmcl.2013.01.115 | 5.12 | 10.1016/j.bmcl.2016.03.010 | 5.24 | 10.1021/np0500631 | CHEMBL463337 | 3,5-Dicaffeoylquinic Acid Methyl Ester | 168 |
| 169 | CHEMBL161957 | SANTIN | COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1 |
4.2 | 10.1016/j.ejmech.2015.01.012 | 4.34 | 10.1016/j.ejmech.2015.01.012 | 4.44 | 10.1021/np990009i | 5.24 | 10.1016/j.ejmech.2015.01.012 | 6.66 | 10.1016/j.ejmech.2017.11.071 | CHEMBL161957 | SANTIN | 169 |
| 170 | CHEMBL1083093 | Ephemeranthol B. | COc1cc2ccc3cc(O)ccc3c2c(OC)c1O |
4.45 | 10.1016/j.bmcl.2010.04.054 | 4.47 | 10.1021/np200788u | 5.31 | 10.1021/acs.jnatprod.6b00118 | 5.58 | 10.1021/acs.jnatprod.6b00118 | CHEMBL1083093 | Ephemeranthol B. | 170 | ||
| 171 | CHEMBL450788 | BATATASIN III | COc1cc(O)cc(CCc2cccc(O)c2)c1 |
4.88 | 10.1021/np030303h | 5.33 | 10.1021/acs.jnatprod.6b00118 | 6.05 | 10.1021/acs.jnatprod.6b00118 | 6.62 | 10.1021/np030303h | CHEMBL450788 | BATATASIN III | 171 | ||
| 172 | SCHEMBL62002 | Turosteride | c1ccc2c(c1)COC21CCN(CCCCC2CCCCC2)CC1 |
8.82 | 10.1021/jm00011a020 | SCHEMBL62002 | Turosteride | 172 | ||||||||
| 173 | CHEMBL469491 | Denthyrsinin | COc1cc2ccc3c(OC)c(O)ccc3c2c(OC)c1O |
6.35 | 10.1021/np030303h | CHEMBL469491 | Denthyrsinin | 173 | ||||||||
| 174 | SCHEMBL2109819 | Tobicillin | CN(C)c1ccc(-c2cc(-c3ccc(C(=O)N4CCCCC4)s3)cc(-c3ccc(N(C)C)cc3)[s+]2)cc1 |
4.75 | 10.1021/jm3004398 | 5.23 | 10.1021/jm3004398 | SCHEMBL2109819 | Tobicillin | 174 | ||||||
| 175 | CHEMBL312750 | EUPATILIN | COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC |
4.04 | 10.1016/j.bmcl.2016.07.002 | 4.28 | 10.1016/j.bmcl.2016.07.002 | 4.3 | 10.1016/j.bmc.2019.115180 | 4.3 | 10.1016/j.bmc.2019.115180 | 4.3 | 10.1016/j.bmc.2019.115180 | CHEMBL312750 | EUPATILIN | 175 |
| 176 | CHEMBL404519 | BEVIRIMAT | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C |
4.27 | 10.1039/C3MD00282A | 4.37 | 10.1021/jm901782m | 4.58 | 10.1016/j.bmcl.2011.07.072 | 4.82 | 10.1016/j.bmcl.2010.11.004 | 5.04 | 10.1016/j.bmcl.2011.07.072 | CHEMBL404519 | BEVIRIMAT | 176 |
| 177 | CHEMBL2104643 | AMINOPTERIN SODIUM | Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1.[Na+].[Na+] |
4.08 | 10.1021/jm00155a012 | 4.08 | 10.1021/jm00159a023 | 4.08 | 10.1021/jm00402a013 | 4.08 | 10.1021/jm00402a014 | 4.08 | 10.1021/jm50001a021 | CHEMBL2104643 | AMINOPTERIN SODIUM | 177 |
| 178 | CHEMBL157138 | ?LISURIDE | CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
5.4 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | 5.45 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | 5.84 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | 5.98 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | 6.25 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | CHEMBL157138 | ?LISURIDE | 178 |
| 179 | CHEMBL35033 | ?EMIVIRINE | CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O |
4 | 10.1021/jm0407658 | 4 | 10.1021/jm0407658 | 4.1 | 10.1021/jm0407658 | 4.4 | 10.1021/jm0407658 | 4.6 | 10.1021/jm0407658 | CHEMBL35033 | ?EMIVIRINE | 179 |
| 180 | CHEMBL487601 | JACEOSIDINE | COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O |
4.15 | 10.1016/j.bmc.2019.115180 | 4.72 | 10.1016/j.bmc.2009.12.029 | 4.95 | 10.1021/np200391c | 4.96 | 10.1021/acs.jnatprod.2c00146 | 5.03 | 10.1021/acs.jnatprod.6b00950 | CHEMBL487601 | JACEOSIDINE | 180 |
| 181 | SCHEMBL145417 | Vidarabine Sodium Phosphate | CSCC[C@H](NC(=O)c1ccc(CN[C@H](CO)CC2CCCCC2)cc1-c1ccccc1)C(=O)O |
8.1 | 10.1021/jm990335v | SCHEMBL145417 | Vidarabine Sodium Phosphate | 181 | ||||||||
| 182 | CHEMBL404 | TAZOBACTAM | C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O |
4 | 10.1021/acs.jmedchem.7b00215 | 4.01 | 10.1021/jm9601967 | 4.07 | 10.1021/jm9601967 | 4.08 | 10.1021/jm049903j | 4.08 | 10.1021/jm060021p | CHEMBL404 | TAZOBACTAM | 182 |
| 183 | SCHEMBL186877 | Enprostil | COc1cc(OC)cc(-c2nc(-c3ccc(Cl)cc3Cl)c(CN(C)C)c(N(C)C)n2)c1 |
10 | 10.1016/j.bmcl.2004.06.099 | SCHEMBL186877 | Enprostil | 183 | ||||||||
| 184 | CHEMBL139835 | CYPROTERONE ACETATE | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C |
4.22 | 10.1016/j.ejmech.2021.113496 | 4.25 | 10.1016/j.ejmech.2021.113496 | 4.29 | 10.1016/j.ejmech.2021.113496 | 4.37 | 10.1016/j.bmcl.2010.02.077 | 4.37 | 10.1016/j.ejmech.2013.04.027 | CHEMBL139835 | CYPROTERONE ACETATE | 184 |
| 185 | SCHEMBL1649975 | Etofylline Nicotinate | CC(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F |
5.48 | 10.1021/jm101031u | 5.48 | 10.1016/j.bmc.2011.11.038 | 6.43 | 10.1016/j.bmc.2011.11.038 | 6.43 | 10.1021/jm101031u | SCHEMBL1649975 | Etofylline Nicotinate | 185 | ||
| 186 | CHEMBL490129 | ?SANGUINARIUM CHLORIDE | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-] |
4.24 | 10.1016/j.bmcl.2009.08.037 | 4.5 | 10.1016/j.bmcl.2009.08.037 | 4.9 | CHEMBL4417625,Therapeutic compounds and methods | 5.2 | 10.1038/nchembio.215 | 5.31 | 10.1021/acs.jmedchem.1c01565 | CHEMBL490129 | ?SANGUINARIUM CHLORIDE | 186 |
| 187 | CHEMBL14193 | ?4-HYDROXYBENZALDEHYDE | O=Cc1ccc(O)cc1 |
4.15 | 10.1016/j.ejmech.2018.11.026 | 4.46 | 10.1021/jf200485k | 4.61 | 10.1016/j.bmcl.2005.10.040 | 4.78 | 10.1016/j.bmcl.2005.10.040 | 4.78 | 10.1016/j.bmcl.2008.12.033 | CHEMBL14193 | ?4-HYDROXYBENZALDEHYDE | 187 |
| 188 | CHEMBL702 | PIPERACILLIN | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O |
6.78 | 10.1021/acs.jmedchem.5b00586 | CHEMBL702 | PIPERACILLIN | 188 | ||||||||
| 189 | CHEMBL494 | ILOPROST | CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O |
5.36 | 10.1016/S0960-894X(00)80165-1 | 5.7 | 10.1021/jm00097a006 | 7.32 | 10.1021/jm00076a018 | 7.57 | 10.1016/0960-894X(95)00168-S | 7.57 | 10.1016/0960-894X(95)00167-R | CHEMBL494 | ILOPROST | 189 |
| 190 | SCHEMBL160161 | Nicodicodine | CCOc1c(Br)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1 |
8.51 | 10.1016/s0960-894x(02)01027-2 | SCHEMBL160161 | Nicodicodine | 190 | ||||||||
| 191 | SCHEMBL34031 | Loxapine | CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC=O)CC(=O)O)C(C)C |
5.54 | 10.1016/s0960-894x(98)00244-3 | SCHEMBL34031 | Loxapine | 191 | ||||||||
| 192 | SCHEMBL1650685 | Clobenoside | CC(C)(C)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3Cl)N2C1=O |
5.38 | 10.1021/jm100842v | SCHEMBL1650685 | Clobenoside | 192 | ||||||||
| 193 | CHEMBL1575 | ESTRAMUSTINE | C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O |
5.47 | 10.1021/jm00158a039 | CHEMBL1575 | ESTRAMUSTINE | 193 | ||||||||
| 194 | SCHEMBL75702 | Lenapenem | COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C(=O)NO)cc1 |
6.37 | 10.1021/jm0205548 | 7.72 | 10.1021/jm0205548 | 7.82 | 10.1021/jm0205548 | SCHEMBL75702 | Lenapenem | 194 | ||||
| 195 | CHEMBL262777 | VANCOMYCIN | CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O |
4.78 | 10.1128/aac.00803-09 | 4.78 | 10.1128/aac.00803-09 | 4.95 | 10.1128/aac.00803-09 | 4.95 | 10.1128/aac.00803-09 | 5 | 10.1039/C4MD00086B | CHEMBL262777 | VANCOMYCIN | 195 |
| 196 | SCHEMBL16848 | Acarbose | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](OC(=O)NC(C)C)CC1 |
6.65 | 10.1016/s0960-894x(03)00014-3 | 7.12 | 10.1016/s0960-894x(03)00014-3 | SCHEMBL16848 | Acarbose | 196 | ||||||
| 197 | SCHEMBL8333 | Ranimustine | CCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 |
6.57 | 10.1021/jm950720u | SCHEMBL8333 | Ranimustine | 197 | ||||||||
| 198 | SCHEMBL247563 | Zalospirone | COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6o5)CC4)C(=O)O3)c2c1 |
5.9 | 10.1016/j.bmcl.2006.12.076 | SCHEMBL247563 | Zalospirone | 198 | ||||||||
| 199 | CHEMBL2105364 | PENICILLIN CALCIUM | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O) |
4.05 | 10.1124/dmd.112.049569 | 5.31 | 10.1016/j.ejmech.2013.11.020 | 7.1 | 10.1128/aac.01082-06 | CHEMBL2105364 | PENICILLIN CALCIUM | 199 | ||||
| 200 | SCHEMBL193804 | Sarpicillin | N/C(S)=N/N=C/c1ccc([N+](=O)[O-])cc1 |
4.81 | 10.1039/C8MD00399H | 4.93 | 10.1016/j.ejmech.2018.06.040 | 5.49 | 10.1016/j.ejmech.2018.11.013 | 5.76 | 10.1016/j.ejmech.2021.113744 | 5.84 | 10.1016/j.ejmech.2018.06.040 | SCHEMBL193804 | Sarpicillin | 200 |
| 201 | CHEMBL165180 | PACHYPODOL | COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1 |
4.76 | 10.1021/np100797y | CHEMBL165180 | PACHYPODOL | 201 | ||||||||
| 202 | CHEMBL403 | ?SULBACTAM | CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O |
4.18 | 10.1016/s0960-894x(99)00106-7 | 4.18 | 10.1021/jm034056q | 4.18 | 10.1016/s0960-894x(99)00107-9 | 4.18 | 10.1016/s0960-894x(01)00148-2 | 4.24 | 10.1128/aac.00568-10 | CHEMBL403 | ?SULBACTAM | 202 |
| 203 | SCHEMBL2035606 | Benaxibine | O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(O)cc12 |
5.42 | 10.1016/j.bmcl.2012.04.025 | 5.89 | 10.1016/j.bmcl.2012.04.025 | 6.63 | 10.1016/j.bmcl.2012.04.025 | 6.97 | 10.1016/j.bmcl.2012.04.025 | SCHEMBL2035606 | Benaxibine | 203 | ||
| 204 | CHEMBL982 | NALMEFENE | C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 |
6.11 | CHEMBL1201862,PubChem BioAssay data set | CHEMBL982 | NALMEFENE | 204 | ||||||||
| 205 | CHEMBL46765 | BEMORADAN | CC1CC(=O)NN=C1c1ccc2c(c1)OCC(=O)N2 |
6.52 | 10.1021/jm00163a061 | 6.52 | 10.1021/jm00079a023 | CHEMBL46765 | BEMORADAN | 205 | ||||||
| 206 | CHEMBL1732 | DIHYDROERGOTAMINE | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34) |
4.3 | 10.1021/jm301302s | 4.64 | 10.1016/S0960-894X(00)80644-7 | 4.9 | 10.1021/jm301302s | 5.3 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | 5.3 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | CHEMBL1732 | DIHYDROERGOTAMINE | 206 |
| 207 | SCHEMBL2109810 | Tobramycin | Fc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1 |
5.85 | 10.1021/jm020561w | 5.88 | 10.1021/jm020561w | 7.27 | 10.1021/jm020561w | 7.47 | 10.1021/jm020561w | SCHEMBL2109810 | Tobramycin | 207 | ||
| 208 | SCHEMBL194806 | 4-Methylpiperazine-1-carbonyl chloride | O=C(NC1CCNCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1 |
7.1 | 10.1016/j.bmcl.2009.02.098 | 7.15 | 10.1016/j.bmcl.2005.06.083 | 8.36 | 10.1016/j.bmcl.2005.06.083 | 8.4 | 10.1016/j.bmcl.2009.02.098 | 8.85 | 10.1016/j.bmcl.2005.06.083 | SCHEMBL194806 | 4-Methylpiperazine-1-carbonyl chloride | 208 |
| 209 | SCHEMBL156232 | Nalmexone | Cc1c(OCc2ccccc2)cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C |
5.32 | 10.1016/s0960-894x(00)00681-8 | SCHEMBL156232 | Nalmexone | 209 | ||||||||
| 210 | SCHEMBL127152 | Denbufylline | COC(=O)C(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 |
7.1 | 10.1021/jm00076a017 | SCHEMBL127152 | Denbufylline | 210 | ||||||||
| 211 | CHEMBL80937 | LERGOTRILE | CN1C[C@H](CC#N)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21 |
4.62 | 10.1021/jm00354a010 | 5.35 | 10.1021/jm00354a010 | CHEMBL80937 | LERGOTRILE | 211 | ||||||
| 212 | CHEMBL1097615 | ?NETIVUDINE | CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O |
6 | 10.1016/j.ejmech.2020.112801 | CHEMBL1097615 | ?NETIVUDINE | 212 | ||||||||
| 213 | SCHEMBL1098248 | Chetomin | COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCOCC6)cc5)cc4)nc32)CC1 |
7.39 | 10.1021/jm9013828 | 8.3 | 10.1021/jm9013828 | 9.22 | 10.1021/jm9013828 | SCHEMBL1098248 | Chetomin | 213 | ||||
| 214 | CHEMBL15245 | YOHIMBINE | COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O |
4.08 | 10.1021/np058007n | 4.48 | 10.1021/jm00381a019 | 4.52 | 10.1021/np058007n | 4.65 | 10.1021/jm300288g | 5.69 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | CHEMBL15245 | YOHIMBINE | 214 |
| 215 | SCHEMBL40722 | Acyclovir Sodium | CC(C)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O |
5.05 | 10.1016/s0960-894x(98)00286-8 | SCHEMBL40722 | Acyclovir Sodium | 215 | ||||||||
| 216 | CHEMBL1770248 | ?ERTUGLIFLOZIN | CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 |
5.7 | 10.1021/acs.jmedchem.1c00790 | 5.71 | 10.1016/j.ejmech.2019.111773 | 5.71 | 10.1021/jm200049r | 6.41 | 10.1021/acs.jmedchem.6b01818 | 8.62 | 10.1021/acs.jmedchem.6b01818 | CHEMBL1770248 | ?ERTUGLIFLOZIN | 216 |
| 217 | SCHEMBL33818 | Bacampicillin | N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@@H] |
5.8 | 10.1016/s0960-894x(99)00197-3 | SCHEMBL33818 | Bacampicillin | 217 | ||||||||
| 218 | CHEMBL777 | CLAVULANIC ACID | O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 |
4 | 10.1016/s0960-894x(02)00061-6 | 4 | 10.1016/S0960-894X(97)00401-0 | 4 | 10.1016/S0960-894X(97)00070-X | 4.14 | 10.1128/aac.00491-07 | 4.52 | 10.1128/aac.00961-09 | CHEMBL777 | CLAVULANIC ACID | 218 |
| 219 | SCHEMBL364129 | Thalidomide | CN(C)CCCOc1ccc(C(NC(=O)c2ccc(-c3cccc(NC(=O)c4cnccn4)c3)o2)C(=O)N2CCNCC2)cc1 |
4.82 | 10.1016/j.bmcl.2004.08.033 | SCHEMBL364129 | Thalidomide | 219 | ||||||||
| 220 | CHEMBL1200380 | ACYCLOVIR SODIUM | Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+] |
4.03 | 10.1021/jm00062a006 | 4.05 | 10.1021/jm00169a028 | 4.07 | 10.1021/jm00044a015 | 4.12 | 10.1016/j.bmc.2008.10.081 | 4.2 | 10.1021/jm00119a006 | CHEMBL1200380 | ACYCLOVIR SODIUM | 220 |
| 221 | CHEMBL1360024 | CEFAMANDOLE SODIUM | Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1.[Na+] |
4.92 | CHEMBL1201862,PubChem BioAssay data set | 7 | CHEMBL1201862,PubChem BioAssay data set | CHEMBL1360024 | CEFAMANDOLE SODIUM | 221 | ||||||
| 222 | CHEMBL1573900 | ?SODIUM PRASTERONE SULFATE | C[C@]12CC[C@H](OS(=O)(=O)[O-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.[Na+] |
5.52 | 10.1016/s1357-2725(03)00236-x | CHEMBL1573900 | ?SODIUM PRASTERONE SULFATE | 222 | ||||||||
| 223 | SCHEMBL518296 | Acetorphine | CCOC(=O)COc1cccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1.Cl |
5.7 | 10.1016/j.ejmech.2007.11.029 | SCHEMBL518296 | Acetorphine | 223 | ||||||||
| 224 | CHEMBL18442 | PLERIXAFOR | c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 |
4.82 | 10.1016/j.bmc.2009.01.014 | 5.21 | 10.1021/acs.jmedchem.7b01062 | 5.57 | 10.1074/jbc.m704739200 | 5.59 | 10.1074/jbc.m704739200 | 6.2 | 10.1016/j.ejmech.2022.114150 | CHEMBL18442 | PLERIXAFOR | 224 |
| 225 | CHEMBL305666 | LURTOTECAN | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3 |
6.38 | 10.1021/jm00003a001 | 6.99 | 10.1021/jm00003a001 | 7.42 | 10.1021/jm00003a001 | 7.8 | 10.1021/jm00003a001 | 8.22 | 10.1021/jm00003a001 | CHEMBL305666 | LURTOTECAN | 225 |
| 226 | CHEMBL963 | ?OXYMORPHONE | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 |
6.2 | 10.1021/jm00102a012 | 7.05 | 10.1021/jm00102a012 | 7.11 | 10.1021/jm00145a024 | 7.35 | 10.1021/jm00102a012 | 7.62 | 10.1021/jm00145a024 | CHEMBL963 | ?OXYMORPHONE | 226 |
| 227 | SCHEMBL142490 | Amebucort | CCCCN1CCC(COC(=O)c2c(OC)[nH]c3ccccc23)CC1 |
10 | 10.1021/jm00024a002 | SCHEMBL142490 | Amebucort | 227 | ||||||||
| 228 | SCHEMBL510260 | Epervudine | C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)O |
4.5 | 10.1021/np040117r | 4.96 | 10.1021/np040117r | SCHEMBL510260 | Epervudine | 228 | ||||||
| 229 | SCHEMBL144996 | Vidarabine Phosphate | c1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1 |
6.96 | 10.1021/jm00024a007 | SCHEMBL144996 | Vidarabine Phosphate | 229 | ||||||||
| 230 | CHEMBL243664 | ACACETIN | COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 |
4.09 | CHEMBL3879906, Use of acacetin and related compounds as potassium channel inhibitors | 4.11 | 10.1021/np990092+ | 4.27 | 10.1016/j.bmc.2016.11.055 | 4.49 | CHEMBL3879906, Use of acacetin and related compounds as potassium channel inhibitors | 4.56 | 10.1016/j.bmc.2016.11.055 | CHEMBL243664 | ACACETIN | 230 |
| 231 | CHEMBL1230732 | VIDARABINE PHOSPHATE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O |
4.76 | ?CHEMBL1201862,PubChem BioAssay data set | 4.78 | ?CHEMBL1201862,PubChem BioAssay data set | 5.06 | ?CHEMBL1201862,PubChem BioAssay data set | 5.1 | ?CHEMBL1201862,PubChem BioAssay data set | CHEMBL1230732 | VIDARABINE PHOSPHATE | 231 | ||
| 232 | CHEMBL1561 | MIGLITOL | OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |
4.08 | 10.1016/j.bmc.2008.06.026 | 4.12 | 10.1016/j.bmcl.2017.10.025 | 4.24 | 10.1016/j.bmcl.2017.10.025 | 4.3 | 10.1021/jm901281m | 4.41 | 10.1016/j.bmcl.2014.06.001 | CHEMBL1561 | MIGLITOL | 232 |
| 233 | CHEMBL77966 | RETUSIN | COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 |
4.08 | 10.1021/acs.jmedchem.5b00230 | 4.13 | 10.1021/jm0600545 | 4.16 | 10.1021/acs.jmedchem.5b00230 | 4.17 | 10.1021/acs.jmedchem.5b00230 | 4.24 | 10.1021/acs.jmedchem.5b00230 | CHEMBL77966 | RETUSIN | 233 |
| 234 | SCHEMBL374762 | Telapristone Acetate | COCCn1c(SCc2ccc([S+](C)[O-])cc2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1 |
6.82 | 10.1021/jm0496584 | SCHEMBL374762 | Telapristone Acetate | 234 | ||||||||
| 235 | CHEMBL14249 | ADENOSINE TRIPHOSPHATE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
4.22 | 10.1021/acs.jmedchem.5b00575 | 4.22 | 10.1021/jm400197m | 4.5 | 10.1021/jm400619b | 4.57 | 10.1021/acs.jmedchem.7b01066 | 4.76 | CHEMBL1201862, PubChem BioAssay data set | CHEMBL14249 | ADENOSINE TRIPHOSPHATE | 235 |
| 236 | SCHEMBL25766 | Thebacon | CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CS)[C@H]2S1(=O)=O |
4.98 | 10.1016/j.bmcl.2003.12.037 | 5.17 | 10.1016/j.bmcl.2003.12.037 | 5.85 | 10.1016/j.bmcl.2003.12.037 | 7 | 10.1016/j.bmcl.2003.12.037 | SCHEMBL25766 | Thebacon | 236 | ||
| 237 | CHEMBL254328 | ABIRATERONE | C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12 |
4.04 | 10.1039/d3md00411b | 4.22 | 10.1016/j.bmc.2022.117086 | 4.22 | 10.1016/j.bmc.2022.117086 | 4.42 | 10.1016/j.bmc.2022.117086 | 4.46 | 10.1016/j.bmc.2022.117086 | CHEMBL254328 | ABIRATERONE | 237 |
| 238 | SCHEMBL8740 | Onapristone | Cn1cc(-c2nc(C(N)=O)cs2)c2c1C(=O)C=C(N)C2=O |
5.06 | 10.1021/jm00006a024 | 5.21 | 10.1021/jm00006a024 | 5.29 | 10.1021/jm00006a024 | SCHEMBL8740 | Onapristone | 238 | ||||
| 239 | SCHEMBL282347 | Quingestanol Acetate | CCC1C2Cc3ccc(O)cc3C1(CC)CCN2C(=O)C(N)CCSC.Cl |
5.25 | 10.1021/jm00143a007 | 6.52 | 10.1021/jm00143a007 | SCHEMBL282347 | Quingestanol Acetate | 239 | ||||||
| 240 | CHEMBL1908332 | TUROSTERIDE | CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
7.26 | 10.1021/jm960697s | CHEMBL1908332 | TUROSTERIDE | 240 | ||||||||
| 241 | CHEMBL891 | CLOXACILLIN | Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O |
4.38 | 10.1124/dmd.112.047068 | 4.51 | 10.1124/dmd.112.049569 | 7.58 | 10.1128/aac.00389-07 | 8.4 | 10.1128/aac.01284-08 | 8.4 | 10.1128/aac.01284-08 | CHEMBL891 | CLOXACILLIN | 241 |
| 242 | SCHEMBL312563 | Amentoflavone | Nc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)C2 |
6.15 | 10.1016/s0960-894x(98)00445-4 | SCHEMBL312563 | Amentoflavone | 242 | ||||||||
| 243 | SCHEMBL140382 | Norgestomet | O=Cc1ccc(Oc2c3ccccc3nc3ccccc23)cc1 |
4.67 | 10.1021/jm020102v | 4.68 | 10.1021/jm020102v | SCHEMBL140382 | Norgestomet | 243 | ||||||
| 244 | SCHEMBL37193 | 4-Hydroxybenzaldehyde | O=C(O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 |
5.12 | 10.1021/jm00121a027 | SCHEMBL37193 | 4-Hydroxybenzaldehyde | 244 | ||||||||
| 245 | CHEMBL1237054 | PLICAMYCIN | CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O |
6.08 | 10.1073/pnas.1118370109 | 6.52 | 10.1021/np0400858 | 6.7 | 10.1021/np0400858 | 6.96 | 10.1021/np50063a010 | 7 | 10.1021/np0400858 | CHEMBL1237054 | PLICAMYCIN | 245 |
| 246 | CHEMBL3989572 | COUMERMYCIN SODIUM | CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc |
7.4 | 10.1128/aac.00392-07 | CHEMBL3989572 | COUMERMYCIN SODIUM | 246 | ||||||||
| 247 | CHEMBL3989692 | ISTAROXIME | CCCON=C1CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
6.96 | 10.1016/j.bmc.2010.04.095 | 7.25 | 10.1021/jm800257s | CHEMBL3989692 | ISTAROXIME | 247 | ||||||
| 248 | SCHEMBL94717 | Norgestomet | C(#Cc1cn[nH]c1)CCN1CCC(Cc2ccccc2)CC1 |
4.17 | 10.1016/s0960-894x(99)00482-5 | 7.13 | 10.1016/s0960-894x(99)00482-5 | SCHEMBL94717 | Norgestomet | 248 | ||||||
| 249 | CHEMBL4129380 | Tafamidis | COc1cc(-c2cc(=O)c3c(O)c(O)c(OC)cc3o2)ccc1Oc1ccc(-c2cc(=O)c3c(O)c(O)c(OC)cc3o2)cc1OC |
4.41 | 10.1021/acs.jnatprod.7b00155 | CHEMBL4129380 | Tafamidis | 249 | ||||||||
| 250 | CHEMBL2079793 | ?PENCICLOVIR SODIUM | Nc1nc([O-])c2ncn(CCC(CO)CO)c2n1.[Na+] |
4.02 | 10.1021/acs.jmedchem.0c00626 | 4.03 | 10.1016/j.bmc.2019.02.005 | 4.07 | 10.1128/aac.01284-06 | 4.1 | 10.1021/jm950029r | 4.8 | 10.1016/j.bmcl.2012.11.017 | CHEMBL2079793 | ?PENCICLOVIR SODIUM | 250 |
| 251 | CHEMBL511142 | ?BUPRENORPHINE | CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 |
5.1 | 10.1016/j.ejmech.2010.11.042 | 5.12 | 10.1016/j.bmcl.2005.03.080 | 7.67 | 10.1016/s0960-894x(99)00085-2 | 7.82 | 10.1016/j.bmcl.2008.10.134 | 8.09 | 10.1016/s0960-894x(99)00085-2 | CHEMBL511142 | ?BUPRENORPHINE | 251 |
| 252 | CHEMBL3989700 | COUMERMYCIN | CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[ |
7.4 | 10.1128/aac.00392-07 | CHEMBL3989700 | COUMERMYCIN | 252 | ||||||||
| 253 | CHEMBL499593 | CHETOMIN | CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO |
6.27 | 10.1016/j.bmc.2019.01.042 | 6.77 | 10.1016/j.ejmech.2012.08.010 | 7.18 | 10.1016/j.ejmech.2012.08.010 | CHEMBL499593 | CHETOMIN | 253 | ||||
| 254 | CHEMBL491510 | TALERANOL | C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 |
4.42 | 10.1021/jm050403f | 4.65 | 10.1016/j.bmcl.2016.06.007 | 4.8 | 10.1021/jm050403f | 4.81 | 10.1021/np200062x | 4.82 | 10.1021/np020556v | CHEMBL491510 | TALERANOL | 254 |
| 255 | CHEMBL297884 | CILUPREVIR | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3cs |
5.52 | 10.1021/jm0400101 | 5.81 | 10.1016/j.bmcl.2011.11.109 | 8.52 | 10.1021/jm0342414 | 8.52 | 10.1021/jm100690x | 8.52 | 10.1016/j.bmcl.2008.02.053 | CHEMBL297884 | CILUPREVIR | 255 |
| 256 | CHEMBL501849 | SIMEPREVIR | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3n |
5.02 | 10.1016/j.ejmech.2023.115172 | 5.26 | 10.1016/j.ejmech.2023.115172 | 6.1 | 10.1128/aac.01058-08 | 7.43 | 10.1128/aac.01452-09 | 7.89 | 10.1128/aac.01452-09 | CHEMBL501849 | SIMEPREVIR | 256 |
| 257 | CHEMBL219553 | ?GIGANTOL | COc1cc(O)cc(CCc2ccc(O)c(OC)c2)c1 |
4.11 | 10.1016/j.ejmech.2020.112530 | 4.13 | 10.1016/j.ejmech.2020.112530 | 4.17 | 10.1016/j.ejmech.2020.112530 | 4.19 | 10.1016/j.ejmech.2020.112530 | 4.21 | 10.1016/j.ejmech.2020.112530 | CHEMBL219553 | ?GIGANTOL | 257 |
| 258 | CHEMBL296373 | EDATREXATE | CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
4.98 | 10.1021/jm00396a029 | 5.03 | 10.1021/jm00396a029 | 5.75 | 10.1021/jm00396a029 | 6.77 | 10.1021/jm00396a029 | 7.05 | 10.1021/jm00396a029 | CHEMBL296373 | EDATREXATE | 258 |
| 259 | SCHEMBL109602 | Fluoxetine | N=C(N)NCCC[C@H]1C(=O)N(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[C@@H]1C(=O)O |
7.89 | 10.1016/s0960-894x(02)00688-1 | SCHEMBL109602 | Fluoxetine | 259 | ||||||||
| 260 | CHEMBL277465 | DENBUFYLLINE | CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O |
9.77 | 10.1021/jm990558l | CHEMBL277465 | DENBUFYLLINE | 260 | ||||||||
| 261 | CHEMBL73151 | TERGURIDE | CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
7.16 | 10.1021/jm00130a008 | 7.6 | 10.1021/jm00130a008 | 8.4 | 10.1021/jm00130a008 | CHEMBL73151 | TERGURIDE | 261 | ||||
| 262 | CHEMBL341028 | Lurtotecan | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3.O=C(O)C(F)(F)F |
6.38 | 10.1021/jm00003a001 | 6.99 | 10.1021/jm00003a001 | 7.42 | 10.1021/jm00003a001 | 7.8 | 10.1021/jm00003a001 | 8.22 | 10.1021/jm00003a001 | CHEMBL341028 | Lurtotecan | 262 |
| 263 | CHEMBL463337 | 3,5-Dicaffeoylquinic Acid Methyl Ester | COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 |
4.37 | 10.1016/j.bmcl.2013.01.115 | 4.37 | 10.1016/j.bmcl.2018.02.052 | 5.04 | 10.1016/j.bmcl.2013.01.115 | 5.12 | 10.1016/j.bmcl.2016.03.010 | 5.24 | 10.1021/np0500631 | CHEMBL463337 | 3,5-Dicaffeoylquinic Acid Methyl Ester | 263 |
| 264 | CHEMBL161957 | SANTIN | COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1 |
4.2 | 10.1016/j.ejmech.2015.01.012 | 4.34 | 10.1016/j.ejmech.2015.01.012 | 4.44 | 10.1021/np990009i | 5.24 | 10.1016/j.ejmech.2015.01.012 | 6.66 | 10.1016/j.ejmech.2017.11.071 | CHEMBL161957 | SANTIN | 264 |
| 265 | CHEMBL1083093 | 3,7-Dihydroxy-2,4-dimethoxyphenanthrene | COc1cc2ccc3cc(O)ccc3c2c(OC)c1O |
4.45 | 10.1016/j.bmcl.2010.04.054 | 4.47 | 10.1021/np200788u | 5.31 | 10.1021/acs.jnatprod.6b00118 | 5.58 | 10.1021/acs.jnatprod.6b00118 | CHEMBL1083093 | 3,7-Dihydroxy-2,4-dimethoxyphenanthrene | 265 | ||
| 266 | CHEMBL450788 | ?BATATASIN III | COc1cc(O)cc(CCc2cccc(O)c2)c1 |
4.88 | 10.1021/np030303h | 5.33 | 10.1021/acs.jnatprod.6b00118 | 6.05 | 10.1021/acs.jnatprod.6b00118 | 6.62 | 10.1021/np030303h | CHEMBL450788 | ?BATATASIN III | 266 | ||
| 267 | SCHEMBL62002 | Norgestomet | c1ccc2c(c1)COC21CCN(CCCCC2CCCCC2)CC1 |
8.82 | 10.1021/jm00011a020 | SCHEMBL62002 | Norgestomet | 267 | ||||||||
| 268 | CHEMBL469491 | Denthyrsinin | COc1cc2ccc3c(OC)c(O)ccc3c2c(OC)c1O |
6.35 | 10.1021/np030303h | CHEMBL469491 | Denthyrsinin | 268 | ||||||||
| 269 | SCHEMBL2109819 | Tobicillin | CN(C)c1ccc(-c2cc(-c3ccc(C(=O)N4CCCCC4)s3)cc(-c3ccc(N(C)C)cc3)[s+]2)cc1 |
4.75 | 10.1021/jm3004398 | 5.23 | 10.1021/jm3004398 | SCHEMBL2109819 | Tobicillin | 269 | ||||||
| 270 | CHEMBL312750 | ?EUPATILIN | CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl |
4.04 | 10.1016/j.bmcl.2016.07.002 | 4.28 | 10.1016/j.bmcl.2016.07.002 | 4.3 | 10.1016/j.bmc.2019.115180 | 4.3 | 10.1016/j.bmc.2019.115180 | 4.3 | 10.1016/j.bmc.2019.115180 | CHEMBL312750 | ?EUPATILIN | 270 |
| 271 | CHEMBL404519 | BEVIRIMAT | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C |
4.27 | 10.1039/C3MD00282A | 4.37 | 10.1021/jm901782m | 4.58 | 10.1016/j.bmcl.2011.07.072 | 4.82 | 10.1016/j.bmcl.2010.11.004 | 5.04 | 10.1016/j.bmcl.2011.07.072 | CHEMBL404519 | BEVIRIMAT | 271 |
| 272 | CHEMBL2104643 | AMINOPTERIN SODIUM | Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1.[Na+].[Na+] |
4.08 | 10.1021/jm00155a012 | 4.08 | 10.1021/jm00159a023 | 4.08 | 10.1021/jm00402a013 | 4.08 | 10.1021/jm00402a014 | 4.08 | 10.1021/jm50001a021 | CHEMBL2104643 | AMINOPTERIN SODIUM | 272 |
| 273 | CHEMBL157138 | ?LISURIDE | CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
5.4 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | 5.45 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | 5.84 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | 5.98 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | 6.25 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | CHEMBL157138 | ?LISURIDE | 273 |
| 274 | CHEMBL35033 | EMIVIRINE | CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O |
4 | 10.1021/jm0407658 | 4 | 10.1021/jm0407658 | 4.1 | 10.1021/jm0407658 | 4.4 | 10.1021/jm0407658 | 4.6 | 10.1021/jm0407658 | CHEMBL35033 | EMIVIRINE | 274 |
| 275 | CHEMBL487601 | JACEOSIDINE | COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O |
4.15 | 10.1016/j.bmc.2019.115180 | 4.72 | 10.1016/j.bmc.2009.12.029 | 4.95 | 10.1021/np200391c | 4.96 | 10.1021/acs.jnatprod.2c00146 | 5.03 | 10.1021/acs.jnatprod.6b00950 | CHEMBL487601 | JACEOSIDINE | 275 |
| 276 | SCHEMBL145417 | Adenosine arabinoside sodium phosphate | CSCC[C@H](NC(=O)c1ccc(CN[C@H](CO)CC2CCCCC2)cc1-c1ccccc1)C(=O)O |
8.1 | 10.1021/jm990335v | SCHEMBL145417 | Adenosine arabinoside sodium phosphate | 276 | ||||||||
| 277 | CHEMBL404 | ?TAZOBACTAM | C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O |
4 | 10.1021/acs.jmedchem.7b00215 | 4.01 | 10.1021/jm9601967 | 4.07 | 10.1021/jm9601967 | 4.08 | 10.1021/jm049903j | 4.08 | 10.1021/jm060021p | CHEMBL404 | ?TAZOBACTAM | 277 |
| 278 | SCHEMBL186877 | Gardrin | COc1cc(OC)cc(-c2nc(-c3ccc(Cl)cc3Cl)c(CN(C)C)c(N(C)C)n2)c1 |
10 | 10.1016/j.bmcl.2004.06.099 | SCHEMBL186877 | Gardrin | 278 | ||||||||
| 279 | CHEMBL139835 | CYPROTERONE ACETATE | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C |
4.22 | 10.1016/j.ejmech.2021.113496 | 4.25 | 10.1016/j.ejmech.2021.113496 | 4.29 | 10.1016/j.ejmech.2021.113496 | 4.37 | 10.1016/j.bmcl.2010.02.077 | 4.37 | 10.1016/j.ejmech.2013.04.027 | CHEMBL139835 | CYPROTERONE ACETATE | 279 |
| 280 | SCHEMBL1649975 | Etofylline Nicotinate | CC(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F |
5.48 | 10.1021/jm101031u | 5.48 | 10.1016/j.bmc.2011.11.038 | 6.43 | 10.1016/j.bmc.2011.11.038 | 6.43 | 10.1021/jm101031u | SCHEMBL1649975 | Etofylline Nicotinate | 280 | ||
| 281 | CHEMBL490129 | SANGUINARIUM CHLORIDE | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-] |
4.24 | 10.1016/j.bmcl.2009.08.037 | 4.5 | 10.1016/j.bmcl.2009.08.037 | 4.9 | CHEMBL4417625,Therapeutic compounds and methods | 5.2 | 10.1038/nchembio.215 | 5.31 | 10.1021/acs.jmedchem.1c01565 | CHEMBL490129 | SANGUINARIUM CHLORIDE | 281 |
| 282 | CHEMBL14193 | ?4-HYDROXYBENZALDEHYDE | O=Cc1ccc(O)cc1 |
4.15 | 10.1016/j.ejmech.2018.11.026 | 4.46 | 10.1021/jf200485k | 4.61 | 10.1016/j.bmcl.2005.10.040 | 4.78 | 10.1016/j.bmcl.2005.10.040 | 4.78 | 10.1016/j.bmcl.2008.12.033 | CHEMBL14193 | ?4-HYDROXYBENZALDEHYDE | 282 |
| 283 | CHEMBL702 | PIPERACILLIN | CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O |
6.78 | 10.1021/acs.jmedchem.5b00586 | CHEMBL702 | PIPERACILLIN | 283 | ||||||||
| 284 | CHEMBL494 | ILOPROST | CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O |
5.36 | 10.1016/S0960-894X(00)80165-1 | 5.7 | 10.1021/jm00097a006 | 7.32 | 10.1021/jm00076a018 | 7.57 | 10.1016/0960-894X(95)00168-S | 7.57 | 10.1016/0960-894X(95)00167-R | CHEMBL494 | ILOPROST | 284 |
| 285 | SCHEMBL160161 | Nicodicodine | CCOc1c(Br)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1 |
8.51 | 10.1016/s0960-894x(02)01027-2 | SCHEMBL160161 | Nicodicodine | 285 | ||||||||
| 286 | CHEMBL251766 | KAEMPFERITRIN | C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@ |
4.07 | 10.1021/np030513u | 4.08 | 10.1021/np030513u | CHEMBL251766 | KAEMPFERITRIN | 286 | ||||||
| 287 | SCHEMBL34031 | 4-Hydroxybenzaldehyde | CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC=O)CC(=O)O)C(C)C |
5.54 | 10.1016/s0960-894x(98)00244-3 | SCHEMBL34031 | 4-Hydroxybenzaldehyde | 287 | ||||||||
| 288 | SCHEMBL1650685 | Clobenoside | CC(C)(C)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3Cl)N2C1=O |
5.38 | 10.1021/jm100842v | SCHEMBL1650685 | Clobenoside | 288 | ||||||||
| 289 | CHEMBL1575 | ESTRAMUSTINE | C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O |
5.47 | 10.1021/jm00158a039 | CHEMBL1575 | ESTRAMUSTINE | 289 | ||||||||
| 290 | SCHEMBL75702 | Lenapenem | COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C(=O)NO)cc1 |
6.37 | 10.1021/jm0205548 | 7.72 | 10.1021/jm0205548 | 7.82 | 10.1021/jm0205548 | SCHEMBL75702 | Lenapenem | 290 | ||||
| 291 | CHEMBL262777 | VANCOMYCIN | CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O |
4.78 | 10.1128/aac.00803-09 | 4.78 | 10.1128/aac.00803-09 | 4.95 | 10.1128/aac.00803-09 | 4.95 | 10.1128/aac.00803-09 | 5 | 10.1039/C4MD00086B | CHEMBL262777 | VANCOMYCIN | 291 |
| 292 | SCHEMBL16848 | Acarbose | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](OC(=O)NC(C)C)CC1 |
6.65 | 10.1016/s0960-894x(03)00014-3 | 7.12 | 10.1016/s0960-894x(03)00014-3 | SCHEMBL16848 | Acarbose | 292 | ||||||
| 293 | SCHEMBL8333 | Ranimustine | CCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 |
6.57 | 10.1021/jm950720u | SCHEMBL8333 | Ranimustine | 293 | ||||||||
| 294 | SCHEMBL247563 | Zalospirone | COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6o5)CC4)C(=O)O3)c2c1 |
5.9 | 10.1016/j.bmcl.2006.12.076 | SCHEMBL247563 | Zalospirone | 294 | ||||||||
| 295 | CHEMBL2105364 | PENICILLIN CALCIUM | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O) |
4.05 | 10.1124/dmd.112.049569 | 5.31 | 10.1016/j.ejmech.2013.11.020 | 7.1 | 10.1128/aac.01082-06 | CHEMBL2105364 | PENICILLIN CALCIUM | 295 | ||||
| 296 | SCHEMBL193804 | Sarpicillin | N/C(S)=N/N=C/c1ccc([N+](=O)[O-])cc1 |
4.81 | 10.1039/C8MD00399H | 4.93 | 10.1016/j.ejmech.2018.06.040 | 5.49 | 10.1016/j.ejmech.2018.11.013 | 5.76 | 10.1016/j.ejmech.2021.113744 | 5.84 | 10.1016/j.ejmech.2018.06.040 | SCHEMBL193804 | Sarpicillin | 296 |
| 297 | CHEMBL165180 | PACHYPODOL | COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1 |
4.76 | 10.1021/np100797y | CHEMBL165180 | PACHYPODOL | 297 | ||||||||
| 298 | CHEMBL403 | SULBACTAM | CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O |
4.18 | 10.1016/s0960-894x(99)00106-7 | 4.18 | 10.1021/jm034056q | 4.18 | 10.1016/s0960-894x(99)00107-9 | 4.18 | 10.1016/s0960-894x(01)00148-2 | 4.24 | 10.1128/aac.00568-10 | CHEMBL403 | SULBACTAM | 298 |
| 299 | SCHEMBL2035606 | Benaxibine | O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(O)cc12 |
5.42 | 10.1016/j.bmcl.2012.04.025 | 5.89 | 10.1016/j.bmcl.2012.04.025 | 6.63 | 10.1016/j.bmcl.2012.04.025 | 6.97 | 10.1016/j.bmcl.2012.04.025 | SCHEMBL2035606 | Benaxibine | 299 | ||
| 300 | CHEMBL982 | NALMEFENE | C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 |
6.11 | CHEMBL1201862,PubChem BioAssay data set | CHEMBL982 | NALMEFENE | 300 | ||||||||
| 301 | CHEMBL1732 | DIHYDROERGOTAMINE | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34) |
4.3 | 10.1021/jm301302s | 4.64 | 10.1021/jm301302s | 4.9 | 10.1021/jm301302s | 5.3 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | 5.3 | CHEMBL1909046,DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coordi | CHEMBL1732 | DIHYDROERGOTAMINE | 301 |
| 302 | SCHEMBL2109810 | 3-Pyridinecarboxamide | Fc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1 |
5.85 | 10.1021/jm020561w | 5.88 | 10.1021/jm020561w | 7.27 | 10.1021/jm020561w | 7.47 | 10.1021/jm020561w | SCHEMBL2109810 | 3-Pyridinecarboxamide | 302 | ||
| 303 | SCHEMBL194806 | Apaxifylline | O=C(NC1CCNCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1 |
7.1 | 10.1016/j.bmcl.2009.02.098 | 7.15 | 10.1016/j.bmcl.2005.06.083 | 8.36 | 10.1016/j.bmcl.2005.06.083 | 8.4 | 10.1016/j.bmcl.2009.02.098 | 8.85 | 10.1016/j.bmcl.2005.06.083 | SCHEMBL194806 | Apaxifylline | 303 |
| 304 | SCHEMBL127152 | BRL 30892 | COC(=O)C(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 |
7.1 | 10.1021/jm00076a017 | SCHEMBL127152 | BRL 30892 | 304 | ||||||||
| 305 | CHEMBL80937 | ?LERGOTRILE | CN1C[C@H](CC#N)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21 |
4.62 | 10.1021/jm00354a010 | 5.35 | 10.1021/jm00354a010 | CHEMBL80937 | ?LERGOTRILE | 305 | ||||||
| 306 | CHEMBL1097615 | NETIVUDINE | CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O |
6 | 10.1016/j.ejmech.2020.112801 | CHEMBL1097615 | NETIVUDINE | 306 | ||||||||
| 307 | SCHEMBL1098248 | Chetomin | COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCOCC6)cc5)cc4)nc32)CC1 |
7.39 | 10.1021/jm9013828 | 8.3 | 10.1021/jm9013828 | 9.22 | 10.1021/jm9013828 | SCHEMBL1098248 | Chetomin | 307 | ||||
| 308 | CHEMBL15245 | YOHIMBINE | COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O |
4.08 | 10.1021/np058007n | 4.48 | 10.1021/jm00381a019 | 4.52 | 10.1021/np058007n | 4.65 | 10.1021/jm300288g | 5.69 | CHEMBL1909046, DrugMatrix in vitro pharmacology data,Scott S. Auerbach, DrugMatrix? and ToxFX? Coord | CHEMBL15245 | YOHIMBINE | 308 |
| 309 | SCHEMBL40722 | Acyclovir Sodium | CC(C)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O |
5.05 | 10.1016/s0960-894x(98)00286-8 | SCHEMBL40722 | Acyclovir Sodium | 309 | ||||||||
| 310 | CHEMBL1770248 | ?ERTUGLIFLOZIN | CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 |
5.7 | 10.1021/acs.jmedchem.1c00790 | 5.71 | 10.1016/j.ejmech.2019.111773 | 5.71 | 10.1021/jm200049r | 6.41 | 10.1021/acs.jmedchem.6b01818 | 8.62 | 10.1021/acs.jmedchem.6b01818 | CHEMBL1770248 | ?ERTUGLIFLOZIN | 310 |
| 311 | SCHEMBL33818 | Bacampicillin | N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@@H] |
5.8 | 10.1016/s0960-894x(99)00197-3 | SCHEMBL33818 | Bacampicillin | 311 | ||||||||
| 312 | CHEMBL777 | CLAVULANIC ACID | O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 |
4 | 10.1016/s0960-894x(02)00061-6 | 4 | 10.1016/S0960-894X(97)00401-0 | 4 | 10.1016/S0960-894X(97)00070-X | 4.14 | 10.1128/aac.00491-07 | 4.52 | 10.1128/aac.00961-09 | CHEMBL777 | CLAVULANIC ACID | 312 |
| 313 | SCHEMBL364129 | Taprostene | CN(C)CCCOc1ccc(C(NC(=O)c2ccc(-c3cccc(NC(=O)c4cnccn4)c3)o2)C(=O)N2CCNCC2)cc1 |
4.82 | 10.1016/j.bmcl.2004.08.033 | SCHEMBL364129 | Taprostene | 313 | ||||||||
| 314 | CHEMBL1200380 | ACYCLOVIR SODIUM | Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+] |
4.03 | 10.1021/jm00062a006 | 4.05 | 10.1021/jm00169a028 | 4.07 | 10.1021/jm00044a015 | 4.12 | 10.1016/j.bmc.2008.10.081 | 4.2 | 10.1021/jm00119a006 | CHEMBL1200380 | ACYCLOVIR SODIUM | 314 |
| 315 | CHEMBL1360024 | ?CEFAMANDOLE SODIUM | Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1.[Na+] |
4.92 | CHEMBL1201862,PubChem BioAssay data set | 7 | CHEMBL1201862,PubChem BioAssay data set | CHEMBL1360024 | ?CEFAMANDOLE SODIUM | 315 | ||||||
| 316 | CHEMBL1573900 | ?SODIUM PRASTERONE SULFATE | C[C@]12CC[C@H](OS(=O)(=O)[O-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.[Na+] |
5.52 | 10.1016/s1357-2725(03)00236-x | CHEMBL1573900 | ?SODIUM PRASTERONE SULFATE | 316 | ||||||||
| 317 | SCHEMBL518296 | Acetorphine | CCOC(=O)COc1cccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1.Cl |
5.7 | 10.1016/j.ejmech.2007.11.029 | SCHEMBL518296 | Acetorphine | 317 | ||||||||
| 318 | CHEMBL18442 | PLERIXAFOR | c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 |
4.82 | 10.1016/j.bmc.2009.01.014 | 5.21 | 10.1021/acs.jmedchem.7b01062 | 5.57 | 10.1074/jbc.m704739200 | 5.59 | 10.1074/jbc.m704739200 | 6.2 | 10.1016/j.ejmech.2022.114150 | CHEMBL18442 | PLERIXAFOR | 318 |
| 319 | CHEMBL305666 | LURTOTECAN | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3 |
6.38 | 10.1021/jm00003a001 | 6.99 | 10.1021/jm00003a001 | 7.42 | 10.1021/jm00003a001 | 7.8 | 10.1021/jm00003a001 | 8.22 | 10.1021/jm00003a001 | CHEMBL305666 | LURTOTECAN | 319 |
| 320 | CHEMBL963 | ?OXYMORPHONE | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 |
6.2 | 10.1021/jm00102a012 | 7.05 | 10.1021/jm00102a012 | 7.11 | 10.1021/jm00145a024 | 7.35 | 10.1021/jm00102a012 | 7.62 | 10.1021/jm00145a024 | CHEMBL963 | ?OXYMORPHONE | 320 |
| 321 | SCHEMBL142490 | Amebucort | CCCCN1CCC(COC(=O)c2c(OC)[nH]c3ccccc23)CC1 |
10 | 10.1021/jm00024a002 | SCHEMBL142490 | Amebucort | 321 | ||||||||
| 322 | SCHEMBL510260 | Epervudine | C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)O |
4.5 | 10.1021/np040117r | 4.96 | 10.1021/np040117r | SCHEMBL510260 | Epervudine | 322 | ||||||
| 323 | SCHEMBL144996 | Vidarabine Phosphate | c1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1 |
6.96 | 10.1021/jm00024a007 | SCHEMBL144996 | Vidarabine Phosphate | 323 | ||||||||
| 324 | CHEMBL243664 | ACACETIN | COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 |
4.09 | CHEMBL3879906,Use of acacetin and related compounds as potassium channel inhibitors | 4.11 | 10.1021/np990092+ | 4.27 | 10.1016/j.bmc.2016.11.055 | 4.49 | CHEMBL3879906,Use of acacetin and related compounds as potassium channel inhibitors | 4.56 | 10.1016/j.bmc.2016.11.055 | CHEMBL243664 | ACACETIN | 324 |
| 325 | CHEMBL1230732 | VIDARABINE PHOSPHATE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O |
4.76 | CHEMBL1201862,PubChem BioAssay data set | 4.78 | CHEMBL1201862,PubChem BioAssay data set | 5.06 | CHEMBL1201862,PubChem BioAssay data set | 5.1 | CHEMBL1201862,PubChem BioAssay data set | CHEMBL1230732 | VIDARABINE PHOSPHATE | 325 | ||
| 326 | CHEMBL1561 | MIGLITOL | OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |
4.08 | 10.1016/j.bmc.2008.06.026 | 4.12 | 10.1016/j.bmcl.2017.10.025 | 4.24 | 10.1016/j.bmcl.2017.10.025 | 4.3 | 10.1021/jm901281m | 4.41 | 10.1016/j.bmcl.2014.06.001 | CHEMBL1561 | MIGLITOL | 326 |
| 327 | CHEMBL77966 | RETUSIN | COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 |
4.08 | 10.1021/acs.jmedchem.5b00230 | 4.13 | 10.1021/jm0600545 | 4.16 | 10.1021/acs.jmedchem.5b00230 | 4.17 | 10.1021/acs.jmedchem.5b00230 | 4.24 | 10.1021/acs.jmedchem.5b00230 | CHEMBL77966 | RETUSIN | 327 |
| 328 | SCHEMBL374762 | Telapristone Acetate | COCCn1c(SCc2ccc([S+](C)[O-])cc2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1 |
6.82 | 10.1021/jm0496584 | SCHEMBL374762 | Telapristone Acetate | 328 | ||||||||
| 329 | CHEMBL14249 | ADENOSINE TRIPHOSPHATE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
4.22 | 10.1021/acs.jmedchem.5b00575 | 4.22 | 10.1021/jm400197m | 4.5 | 10.1021/jm400619b | 4.57 | 10.1021/acs.jmedchem.7b01066 | 4.76 | ?CHEMBL1201862,PubChem BioAssay data set | CHEMBL14249 | ADENOSINE TRIPHOSPHATE | 329 |
| 330 | SCHEMBL25766 | Acetyldihydrocodeinone | CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CS)[C@H]2S1(=O)=O |
4.98 | 10.1016/j.bmcl.2003.12.037 | 5.17 | 10.1016/j.bmcl.2003.12.037 | 5.85 | 10.1016/j.bmcl.2003.12.037 | 7 | 10.1016/j.bmcl.2003.12.037 | SCHEMBL25766 | Acetyldihydrocodeinone | 330 | ||
| 331 | CHEMBL254328 | ABIRATERONE | C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12 |
4.04 | 10.1039/d3md00411b | 4.22 | 10.1016/j.bmc.2022.117086 | 4.22 | 10.1016/j.bmc.2022.117086 | 4.42 | 10.1016/j.bmc.2022.117086 | 4.46 | 10.1016/j.bmc.2022.117086 | CHEMBL254328 | ABIRATERONE | 331 |
| 332 | SCHEMBL8740 | Onapristone | Cn1cc(-c2nc(C(N)=O)cs2)c2c1C(=O)C=C(N)C2=O |
5.06 | 10.1021/jm00006a024 | 5.21 | 10.1021/jm00006a024 | 5.29 | 10.1021/jm00006a024 | SCHEMBL8740 | Onapristone | 332 | ||||
| 333 | SCHEMBL282347 | Quingestanol Acetate | CCC1C2Cc3ccc(O)cc3C1(CC)CCN2C(=O)C(N)CCSC.Cl |
5.25 | 10.1021/jm00143a007 | 6.52 | 10.1021/jm00143a007 | SCHEMBL282347 | Quingestanol Acetate | 333 | ||||||
| 334 | CHEMBL1908332 | TUROSTERIDE | CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
7.26 | 10.1021/jm960697s | CHEMBL1908332 | TUROSTERIDE | 334 | ||||||||
| 335 | CHEMBL891 | ?CLOXACILLIN | Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O |
4.38 | 10.1124/dmd.112.047068 | 4.51 | 10.1124/dmd.112.049569 | 7.58 | 10.1128/aac.00389-07 | 8.4 | 10.1128/aac.01284-08 | 8.4 | 10.1128/aac.01284-08 | CHEMBL891 | ?CLOXACILLIN | 335 |
| 336 | SCHEMBL312563 | Amentoflavone | Nc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)C2 |
6.15 | 10.1016/s0960-894x(98)00445-4 | SCHEMBL312563 | Amentoflavone | 336 | ||||||||
| 337 | SCHEMBL140382 | Norgestomet | O=Cc1ccc(Oc2c3ccccc3nc3ccccc23)cc1 |
4.67 | 10.1021/jm020102v | 4.68 | 10.1021/jm020102v | SCHEMBL140382 | Norgestomet | 337 | ||||||
| 338 | SCHEMBL37193 | Rivastigmine | O=C(O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 |
5.12 | 10.1021/jm00121a027 | SCHEMBL37193 | Rivastigmine | 338 | ||||||||
| 339 | CHEMBL2105600 | VOLPRISTIN | CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 |
7 | 10.1021/acs.jmedchem.7b01788 | CHEMBL2105600 | VOLPRISTIN | 339 | ||||||||
| 340 | SCHEMBL37504 | Donepezil | N#C/C(=C(/N)Sc1ccccc1N)c1cccc(Oc2ccccc2)c1 |
5.52 | 10.1016/j.bmcl.2004.01.012 | 7.4 | 10.1016/j.bmcl.2004.01.012 | SCHEMBL37504 | Donepezil | 340 | ||||||
| 341 | CHEMBL3707222 | ?VOLIXIBAT | CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H] |
8.62 | ?CHEMBL3880413, Novel 1,4-benzothiepine 1,1-dioxide derivatives substituted by benzyl radicals, meth | CHEMBL3707222 | ?VOLIXIBAT | 341 | ||||||||
| 342 | CHEMBL284616 | CHLOROGENIC ACID | O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O |
4.02 | 10.1021/acs.jmedchem.1c00386 | 4.03 | 10.1016/j.bmc.2012.08.001 | 4.06 | 10.1021/jm960759e | 4.06 | 10.1021/jm990322h | 4.07 | 10.1021/acs.jmedchem.9b00270 | CHEMBL284616 | CHLOROGENIC ACID | 342 |
| 343 | SCHEMBL147239 | Memantine | O=C(O)C[C@H](NC(=O)[C@@H]1CCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1 |
6.85 | 10.1021/jm990418b | 9.24 | 10.1021/jm990418b | SCHEMBL147239 | Memantine | 343 | ||||||
| 344 | CHEMBL44657 | ETOPOSIDE | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]2 |
4 | 10.1016/s0960-894x(01)00801-0 | 4 | 10.1016/s0960-894x(99)00428-x | 4 | 10.1016/j.bmcl.2018.11.003 | 4.01 | 10.6019/CHEMBL1201861 | 4.02 | 10.1016/j.ejmech.2014.10.050 | CHEMBL44657 | ETOPOSIDE | 344 |
| 345 | CHEMBL1200850 | GANCICLOVIR SODIUM | Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+] |
4.09 | 10.1021/jm070032y | 4.16 | 10.1021/jm070032y | 4.46 | 10.1016/j.bmc.2008.11.075 | 4.5 | 10.1021/jm00170a019 | 4.52 | 10.1128/aac.00633-06 | CHEMBL1200850 | GANCICLOVIR SODIUM | 345 |
| 346 | CHEMBL53 | ?APOMORPHINE | CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 |
4.68 | 10.1021/jm8003152 | 4.81 | 10.1039/d1md00274k | 5.06 | 10.1021/jm00354a010 | 5.11 | 10.1021/jm00381a017 | 5.11 | 10.1021/jm00148a030 | CHEMBL53 | ?APOMORPHINE | 346 |
| 347 | CHEMBL27769 | STANOLONE | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 |
4.7 | 10.1016/j.bmcl.2011.08.118 | 4.7 | 10.1016/j.bmcl.2011.01.073 | 5.14 | 10.1016/j.bmc.2017.04.018 | 5.5 | 10.1021/jm0000968 | 5.68 | 10.1016/j.bmcl.2011.01.073 | CHEMBL27769 | STANOLONE | 347 |
| 348 | SCHEMBL28141 | Galantamine | O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2F)cc1 |
4.92 | 10.1016/s0960-894x(02)00183-x | 7.17 | 10.1016/s0960-894x(02)00183-x | SCHEMBL28141 | Galantamine | 348 | ||||||
| 349 | CHEMBL1908373 | ONAPRISTONE | CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1 |
6.33 | 10.1016/s0960-894x(03)00256-7 | 6.57 | 10.1021/jm950747d | 6.57 | 10.1016/s0960-894x(03)00256-7 | 6.57 | 10.1016/s0960-894x(00)00011-1 | 7.57 | 10.1016/s0960-894x(00)00011-1 | CHEMBL1908373 | ONAPRISTONE | 349 |
| 350 | SCHEMBL7568 | Memantine | CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 |
4 | 10.1016/S0960-894X(01)81022-2 | 4 | 10.1016/S0960-894X(01)81260-9 | 4.14 | 10.1016/j.bmcl.2004.05.031 | 4.26 | 10.1021/jm00027a008 | 4.39 | 10.1016/j.bmc.2010.01.068 | SCHEMBL7568 | Memantine | 350 |
| 351 | CHEMBL1029 | MIGLUSTAT | CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |
4.24 | 10.1021/jm301304e | 4.24 | 10.1016/j.bmcl.2004.09.086 | 4.3 | 10.1021/jm901281m | 4.3 | 10.1021/ml100192b | 4.3 | 10.1021/ml200050s | CHEMBL1029 | MIGLUSTAT | 351 |
| 352 | CHEMBL1075790 | PERUVOSIDE | CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@] |
7.52 | 10.1021/acs.jnatprod.5b00611 | 7.7 | 10.1021/acs.jnatprod.5b00611 | 7.7 | 10.1021/acs.jnatprod.5b00611 | CHEMBL1075790 | PERUVOSIDE | 352 | ||||
| 353 | CHEMBL1294 | QUINIDINE | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 |
4.33 | 10.1021/jm0209578 | 4.34 | 10.1093/toxsci/kft176 | 4.46 | 10.1016/j.ejmech.2015.05.044 | 4.47 | 10.1124/jpet.102.046532 | 4.47 | 10.1006/bbrc.2001.6000 | CHEMBL1294 | QUINIDINE | 353 |
| 354 | SCHEMBL34025 | Tetrabenazine | CCCN(CCC)C1Cc2cccn3ncc(c23)C1 |
4.3 | 10.1016/S0960-894X(00)80003-7 | 6.58 | 10.1016/S0960-894X(00)80003-7 | SCHEMBL34025 | Tetrabenazine | 354 | ||||||
| 355 | CHEMBL2107825 | TENOFOVIR ALAFENAMIDE | CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 |
7.4 | 10.1021/acs.jmedchem.0c01381 | 8 | 10.1021/acs.jmedchem.7b00416 | 9 | 10.1021/acs.jmedchem.7b00416 | CHEMBL2107825 | TENOFOVIR ALAFENAMIDE | 355 | ||||
| 356 | CHEMBL2107085 | TOCLADESINE | Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O |
4.23 | 10.1021/jm00177a007 | 4.66 | 10.1021/jm00177a007 | CHEMBL2107085 | TOCLADESINE | 356 | ||||||
| 357 | CHEMBL1233058 | GALACTOSE | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O |
4.24 | 10.1021/jm980472c | CHEMBL1233058 | GALACTOSE | 357 | ||||||||
| 358 | CHEMBL2107818 | ?ALDOXORUBICIN | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C |
6.24 | 10.6019/CHEMBL4495564 | CHEMBL2107818 | ?ALDOXORUBICIN | 358 | ||||||||
| 359 | CHEMBL1568698 | GANAXOLONE | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C |
7.38 | 10.1021/acs.jmedchem.5b00032 | 7.1 | 10.1021/jm960021x | CHEMBL1568698 | GANAXOLONE | 359 | ||||||
| 360 | CHEMBL1551724 | ACADESINE | NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N |
5.28 | ?10.1021/acsmedchemlett.2c00196 | CHEMBL1551724 | ACADESINE | 360 | ||||||||
| 361 | CHEMBL515408 | ?MARIBAVIR | CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O |
6.17 | 10.6019/CHEMBL4808148 | CHEMBL515408 | ?MARIBAVIR | 361 | ||||||||
| 362 | CHEMBL1405 | ESTRONE | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O |
4.03 | 10.1016/j.ejmech.2019.01.045 | 4.29 | 10.1016/j.bmc.2011.08.046 | 4.58 | 10.1016/j.ejmech.2020.112845 | 4.79 | DrugMatrix in vitro pharmacology data ; Scott S. Auerbach, DrugMatrix? and ToxFX? Coordinator Nation | 4.87 | DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coordinator Nationa | CHEMBL1405 | ESTRONE | 362 |
| 363 | CHEMBL1162 | NORETHINDRONE | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C |
4.35 | 10.1093/toxsci/kfq269 | 4.73 | ?10.1124/dmd.112.047068 | 4.81 | ?DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coordinator Nation | 4.88 | ?DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coordinator Nation | 4.88 | ?DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coordinator Nation | CHEMBL1162 | NORETHINDRONE | 363 |
| 364 | CHEMBL218291 | FORODESINE | O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 |
6.99 | ?10.1021/acs.jmedchem.2c02097 | 7 | 10.1016/j.bmcl.2009.04.018 | 7.2 | 10.1021/acs.jmedchem.9b00182 | 7.24 | 10.1021/acs.jmedchem.2c02097 | 7.38 | 10.1021/acs.jmedchem.2c02097 | CHEMBL218291 | FORODESINE | 364 |
| 365 | CHEMBL1201195 | CEFMETAZOLE | CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 |
5.16 | 10.1016/j.ejmech.2019.06.057 | CHEMBL1201195 | CEFMETAZOLE | 365 | ||||||||
| 366 | CHEMBL222280 | BROXURIDINE | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br |
4.07 | ?10.1021/jm061445m | 4.58 | ?10.1021/jm000975u | 4.58 | 10.1021/jm000975u | 4.7 | 10.1021/jm000975u | 4.92 | 10.1021/jm000975u | CHEMBL222280 | BROXURIDINE | 366 |
| 367 | CHEMBL1727 | CEPHALEXIN ANHYDROUS | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 |
4.38 | 10.1021/jm031022+ | CHEMBL1727 | CEPHALEXIN ANHYDROUS | 367 | ||||||||
| 368 | CHEMBL591804 | NAVURIDINE | [N-]=[N+]=N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO |
4.58 | 10.1016/j.bmcl.2009.11.031 | 5.56 | 10.1021/jm00128a034 | CHEMBL591804 | NAVURIDINE | 368 | ||||||
| 369 | CHEMBL140050 | ?ETORPHINE | CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5 |
8.13 | 10.1021/jm950695s | 8.47 | ?10.1021/jm00102a012 | 8.74 | 10.1021/jm950695s | 8.77 | 10.1021/jm00102a012 | 8.89 | 10.1021/jm00102a012 | CHEMBL140050 | ?ETORPHINE | 369 |
| 370 | CHEMBL516268 | ARTEMIFONE | C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 |
4.63 | ?10.1128/aac.01544-06 | 4.65 | 10.1128/aac.01544-06 | 4.89 | 10.1128/aac.01544-06 | 7.37 | 10.1016/j.bmc.2023.117339 | 7.4 | 10.1021/acs.jmedchem.5b01374 | CHEMBL516268 | ARTEMIFONE | 370 |
| 371 | CHEMBL374478 | RIFAMPIN | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C) |
4.01 | 10.1021/np800751j | 4.02 | ?10.1128/aac.00126-08 | 4.12 | 10.1021/acs.jmedchem.8b00318 | 4.16 | ?10.1093/toxsci/kft176 | 4.19 | 10.1021/jm300212s | CHEMBL374478 | RIFAMPIN | 371 |
| 372 | CHEMBL1201219 | VECURONIUM | CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C |
4.6 | 10.1021/jm301302s | 5.35 | 10.1016/j.bmcl.2004.05.031 | 5.46 | 10.1021/jm301302s | 5.72 | ?10.1021/jm301302s | 6.51 | 10.1016/j.ejmech.2012.07.048 | CHEMBL1201219 | VECURONIUM | 372 |
| 373 | CHEMBL452867 | RIBOPRINE | CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
5.04 | CHEMBL1201862 | 5.33 | CHEMBL1201862 | 5.58 | CHEMBL1201862 | 6 | CHEMBL1201862 | 6.04 | CHEMBL1201862 | CHEMBL452867 | RIBOPRINE | 373 |
| 374 | CHEMBL1644 | CEFADROXIL | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 |
4.18 | 10.1074/jbc.270.43.25672 | CHEMBL1644 | CEFADROXIL | 374 | ||||||||
| 375 | CHEMBL389621 | HYDROCORTISONE | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO |
4.07 | 10.1021/np900538r | 4.19 | 10.1021/np700713r | 4.19 | 10.1021/np900538r | 4.19 | ?10.1016/j.bmcl.2012.11.099 | 4.2 | 10.1021/np900538r | CHEMBL389621 | HYDROCORTISONE | 375 |
| 376 | CHEMBL1139 | EPOPROSTENOL | CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O |
5.1 | 10.1021/jm00097a006 | 8.1 | ?10.1021/jm00076a018 | 8.59 | 10.1021/jm00153a001 | 9.18 | 10.1021/jm00153a001 | CHEMBL1139 | EPOPROSTENOL | 376 | ||
| 377 | CHEMBL710 | FINASTERIDE | CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |
4.28 | 10.1016/s0960-894x(01)00429-2 | 4.29 | 10.1093/toxsci/kft176 | 4.36 | ?10.1016/j.bmc.2017.06.031 | 4.4 | ?10.1016/0960-894X(96)00360-5 | 4.55 | ?10.1016/j.ejmech.2010.01.064 | CHEMBL710 | FINASTERIDE | 377 |
| 378 | CHEMBL1757 | FOSFOMYCIN | C[C@@H]1O[C@@H]1P(=O)(O)O |
4.39 | 10.1016/j.bmcl.2016.12.082 | 4.82 | ?10.1016/j.bmc.2007.10.076 | 4.98 | 10.1016/j.bmc.2012.11.018 | 4.98 | 10.1016/j.bmcl.2006.08.021 | 5.06 | 10.1016/j.bmcl.2017.05.064 | CHEMBL1757 | FOSFOMYCIN | 378 |
| 379 | CHEMBL1003 | CLAVULANATE POTASSIUM | O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+] |
4 | 10.1016/s0960-894x(02)00061-6 | 4 | ?10.1016/S0960-894X(97)00401-0 | 4 | 10.1016/S0960-894X(97)00070-X | 4.14 | ?10.1128/aac.00491-07 | 4.52 | ?10.1128/aac.00961-09 | CHEMBL1003 | CLAVULANATE POTASSIUM | 379 |
| 380 | CHEMBL1201794 | RIBOFLAVIN 5'-PHOSPHATE | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C |
4.07 | 10.1016/j.bmcl.2019.02.028 | 4.1 | 10.1016/j.bmcl.2019.02.028 | 4.26 | 10.1016/j.bmcl.2008.11.054 | 4.26 | 10.1016/j.bmcl.2008.11.054 | 6.11 | 10.1016/j.bmcl.2019.02.028 | CHEMBL1201794 | RIBOFLAVIN 5'-PHOSPHATE | 380 |
| 381 | CHEMBL273019 | BERGENIN | COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O |
4.08 | 10.1021/jm500901e | 4.11 | ?10.1016/j.ejmech.2017.03.053 | 4.46 | ?10.1016/j.ejmech.2017.03.053 | 4.63 | 10.1016/j.ejmech.2017.03.053 | 4.66 | 10.1007/s00044-011-9762-6 | CHEMBL273019 | BERGENIN | 381 |
| 382 | CHEMBL226335 | RUTIN | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[ |
4.01 | ?10.1016/j.bmcl.2014.07.010 | 4.02 | ?10.1016/j.bmcl.2014.07.010 | 4.06 | ?10.1016/j.bmc.2008.06.049 | 4.16 | 10.1021/acs.jnatprod.7b00564 | 4.28 | 10.1021/np970237h | CHEMBL226335 | RUTIN | 382 |
| 383 | CHEMBL2103748 | CILOFUNGIN | CCCCCCCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C) |
6 | 10.1021/jm00079a027 | 6 | ?10.1021/jm00093a018 | CHEMBL2103748 | CILOFUNGIN | 383 | ||||||
| 384 | CHEMBL1200388 | CLOXACILLIN SODIUM | Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] |
4.38 | 10.1124/dmd.112.047068 | 4.51 | 10.1124/dmd.112.049569 | 7.58 | 10.1128/aac.00389-07 | 8.4 | 10.1128/aac.01284-08 | 8.4 | 10.1128/aac.01284-08 | CHEMBL1200388 | CLOXACILLIN SODIUM | 384 |
| 385 | CHEMBL1090 | VIDARABINE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O |
4.09 | 10.1021/jm0303599 | 4.03 | 10.1021/jm030424e | 4.61 | 10.1016/s0960-894x(98)00216-9 | 4.61 | 10.1016/S0960-894X(97)00044-9 | 4.85 | 10.1016/s0960-894x(98)00216-9 | CHEMBL1090 | VIDARABINE | 385 |
| 386 | CHEMBL296306 | LACTULOSE | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
4.82 | 10.1021/jm980472c | CHEMBL296306 | LACTULOSE | 386 | ||||||||
| 387 | CHEMBL331382 | METRIFUDIL | Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
4.85 | 10.1016/j.bmc.2007.03.038 | 5.48 | ?10.1016/j.bmc.2007.03.038 | 7.26 | 10.1021/jm960682u | CHEMBL331382 | METRIFUDIL | 387 | ||||
| 388 | CHEMBL1630577 | ABAMECTIN COMPONENT B1A | CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[ |
4.5 | ?10.1016/j.bmcl.2019.02.028 | 4.69 | 10.1021/np500468f | 4.82 | 10.1016/j.bmcl.2019.02.028 | 4.83 | 10.1021/np500468f | 5.01 | 10.1016/j.bmcl.2019.02.028 | CHEMBL1630577 | ABAMECTIN COMPONENT B1A | 388 |
| 389 | CHEMBL450044 | SERGLIFLOZIN ETABONATE | CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O |
4.66 | 10.1016/j.bmc.2012.04.053 | 4.66 | 10.1016/j.bmc.2011.08.005 | 5.68 | 10.1021/acs.jmedchem.3c01138 | 6.58 | 10.1016/j.bmc.2011.08.005 | 6.58 | 10.1016/j.bmc.2012.04.053 | CHEMBL450044 | SERGLIFLOZIN ETABONATE | 389 |
| 390 | CHEMBL91829 | RUBOXISTAURIN | CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1 |
5.21 | 10.1021/jm950588y | 5.21 | 10.1016/s0960-894x(03)00286-5 | 5.82 | 10.1073/pnas.0708800104 | 6.12 | 10.1016/j.bmc.2018.07.012 | 6.16 | 10.1073/pnas.0708800104 | CHEMBL91829 | RUBOXISTAURIN | 390 |
| 391 | CHEMBL166444 | METRIBOLONE | C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C |
8.15 | 10.1016/j.bmcl.2010.09.140 | 8.3 | 10.1021/acs.jmedchem.3c01264 | 8.34 | 10.1016/j.ejmech.2019.03.041 | 8.43 | 10.1021/jm00163a021 | 8.51 | 10.1021/jm050403f | CHEMBL166444 | METRIBOLONE | 391 |
| 392 | CHEMBL301267 | ARTEMOTIL | CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 |
4.35 | ?10.1016/j.bmc.2010.01.068 | 4.51 | 10.1016/S0960-894X(01)80266-3 | 4.88 | 10.1016/j.ejmech.2007.04.019 | 4.88 | 10.1021/np50096a007 | 8.39 | 10.1021/jm00398a026 | CHEMBL301267 | ARTEMOTIL | 392 |
| 393 | CHEMBL2105680 | RIFAMYCIN SODIUM | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H]( |
4.3 | 10.6019/CHEMBL3392926 | 4.38 | 10.6019/CHEMBL3392926 | 4.5 | 10.1074/jbc.m608207200 | 4.8 | 10.6019/CHEMBL3392926 | 4.91 | 10.1023/a:1023278211849 | CHEMBL2105680 | RIFAMYCIN SODIUM | 393 |
| 394 | CHEMBL853 | ZALCITABINE | Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 |
4 | ?10.1021/jm00170a016 | 4.08 | 10.1021/jm950797i | 4.16 | 10.1021/jm00032a013 | 4.21 | 10.1021/np5006696 | 4.33 | 10.1021/jm950797i | CHEMBL853 | ZALCITABINE | 394 |
| 395 | CHEMBL521078 | PORFIROMYCIN | CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C |
4.11 | CHEMBL1201862; PubChem BioAssay data set | 4.18 | CHEMBL1201862; PubChem BioAssay data set | 4.5 | CHEMBL1201862; PubChem BioAssay data set | 4.79 | CHEMBL1201862; PubChem BioAssay data set | 5.09 | CHEMBL1201862; PubChem BioAssay data set | CHEMBL521078 | PORFIROMYCIN | 395 |
| 396 | CHEMBL314854 | FINGOLIMOD | CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 |
4.28 | 10.1021/jm500338n | 4.28 | 10.1016/j.ejmech.2016.08.008 | 4.54 | 10.1021/acsmedchemlett.3c00511 | 4.77 | 10.1021/jm500338n | 5.01 | 10.1021/ml4002425 | CHEMBL314854 | FINGOLIMOD | 396 |
| 397 | CHEMBL2068971 | ROSTAFUROXIN | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccoc3)CC[C@]12O |
5.82 | 10.1021/jm970162e | CHEMBL2068971 | ROSTAFUROXIN | 397 | ||||||||
| 398 | CHEMBL1232279 | NEMORUBICIN | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCO[C@H](OC)C2)[C@H]( |
8.82 | ?10.1016/j.bmc.2023.117486 | CHEMBL1232279 | NEMORUBICIN | 398 | ||||||||
| 399 | CHEMBL1201146 | NORETHINDRONE ACETATE | C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C |
6.1 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 6.19 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 6.97 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 7.55 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL1201146 | NORETHINDRONE ACETATE | 399 | ||
| 400 | CHEMBL713 | ENTECAVIR ANHYDROUS | C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21 |
9.74 | 10.1039/d0md00059k | 10.22 | 10.1021/acs.jmedchem.8b01245 | CHEMBL713 | ENTECAVIR ANHYDROUS | 400 | ||||||
| 401 | CHEMBL441687 | GLYCYRRHIZIN | CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H |
4.01 | 10.1016/j.ejmech.2019.111921 | 4.08 | 10.1021/np000393f | 4.21 | 10.1016/j.bmcl.2016.04.082 | 4.4 | 10.1021/acs.jnatprod.5b00877 | 4.4 | 10.1016/j.bmcl.2016.04.082 | CHEMBL441687 | GLYCYRRHIZIN | 401 |
| 402 | CHEMBL261244 | REGRELOR DISODIUM | CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21.[Na+].[Na+ |
7.8 | 10.1021/jm701348d | 7.8 | 10.1016/j.bmcl.2008.01.038 | CHEMBL261244 | REGRELOR DISODIUM | 402 | ||||||
| 403 | CHEMBL1214186 | SINEFUNGIN | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O |
4.1 | 10.1021/acs.jmedchem.2c01920 | 4.1 | 10.1016/j.ejmech.2023.115440 | 4.21 | 10.1016/j.ejmech.2023.115440 | 4.34 | 10.1016/j.ejmech.2023.115232 | 4.34 | 10.1016/j.ejmech.2023.115440 | CHEMBL1214186 | SINEFUNGIN | 403 |
| 404 | CHEMBL1730 | CEFOTAXIME | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 |
4.62 | 10.1093/toxsci/kft176 | 5 | CHEMBL1201862 | 5.92 | CHEMBL1201862 | 7 | 10.1021/acs.jnatprod.9b00187 | 7.52 | 10.1021/acs.jnatprod.9b00187 | CHEMBL1730 | CEFOTAXIME | 404 |
| 405 | CHEMBL502620 | ACLARUBICIN | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O |
5 | 10.1021/jm00093a008 | 5.96 | CHEMBL1909046;DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coord | 6.68 | 10.1021/acs.jmedchem.3c00853 | 6.86 | 10.1021/acs.jmedchem.0c01191 | 6.89 | 10.1021/acs.jmedchem.0c01191 | CHEMBL502620 | ACLARUBICIN | 405 |
| 406 | CHEMBL449782 | CEPHARANTHINE | COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C |
4.91 | CHEMBL1201862; PubChem BioAssay data set | 5 | 10.1021/np400084t | 5.02 | CHEMBL1201862; PubChem BioAssay data set | 5.04 | 10.1021/np400084t | 5.13 | CHEMBL1201862; PubChem BioAssay data set | CHEMBL449782 | CEPHARANTHINE | 406 |
| 407 | CHEMBL566534 | ARTEMETHER | CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 |
4.04 | 10.1016/j.bmcl.2020.127581 | 4.37 | 10.1016/j.bmcl.2020.127581 | 4.65 | 10.1016/j.bmcl.2020.127581 | 4.84 | 10.1016/j.ejmech.2007.04.019 | 4.84 | 10.1021/np50096a007 | CHEMBL566534 | ARTEMETHER | 407 |
| 408 | CHEMBL1387 | NORETHYNODREL | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C |
5.81 | 10.1021/jm050403f | CHEMBL1387 | NORETHYNODREL | 408 | ||||||||
| 409 | CHEMBL1200436 | OXANDROLONE | C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O |
9.09 | 10.1016/j.ejmech.2022.114119 | CHEMBL1200436 | OXANDROLONE | 409 | ||||||||
| 410 | CHEMBL333950 | MAXACALCITOL | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O |
7.65 | 10.1016/j.bmcl.2006.03.014 | CHEMBL333950 | MAXACALCITOL | 410 | ||||||||
| 411 | CHEMBL94657 | PATUPILONE | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
4.06 | 10.1021/acs.jnatprod.1c00975 | 4.09 | 10.1021/acs.jnatprod.1c00975 | 4.15 | 10.1021/acs.jnatprod.9b00604 | 4.16 | 10.1021/acs.jnatprod.1c00975 | 4.17 | 10.1021/acs.jnatprod.1c00975 | CHEMBL94657 | PATUPILONE | 411 |
| 412 | CHEMBL1201016 | CEFPODOXIME PROXETIL | COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 |
4.09 | 10.1093/toxsci/kft176 | CHEMBL1201016 | CEFPODOXIME PROXETIL | 412 | ||||||||
| 413 | CHEMBL1095097 | EPLERENONE | COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 |
4.14 | 10.1021/acs.jmedchem.2c00402 | 4.27 | 10.1021/acs.jmedchem.2c00402 | 4.75 | 10.1016/j.bmcl.2013.05.077 | 4.77 | 10.1021/acs.jmedchem.2c00402 | 5.58 | 10.1016/j.bmc.2014.07.038 | CHEMBL1095097 | EPLERENONE | 413 |
| 414 | CHEMBL432130 | Quetiapine | CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1.CS(=O)(=O)O |
5.21 | 10.1016/s0960-894x(03)00286-5 | 6.22 | 10.1016/s0960-894x(03)00286-5 | 6.44 | 10.1016/s0960-894x(03)00286-5 | 6.5 | 10.1016/s0960-894x(03)00286-5 | 6.52 | ?10.1016/s0960-894x(03)00286-5 | CHEMBL432130 | Quetiapine | 414 |
| 415 | CHEMBL1201139 | MEGESTROL ACETATE | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C |
4.75 | 10.1093/toxsci/kft176 | 5 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 7.52 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 7.72 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 7.96 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL1201139 | MEGESTROL ACETATE | 415 |
| 416 | CHEMBL1184904 | RETASPIMYCIN | C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C |
6.51 | 10.1021/acs.jmedchem.5b01106 | 7.21 | 10.1021/acs.jmedchem.5b01106 | CHEMBL1184904 | RETASPIMYCIN | 416 | ||||||
| 417 | CHEMBL272621 | HYODEOXYCHOLIC_ACID | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
4.39 | ?10.1016/j.ejmech.2015.05.044 | CHEMBL272621 | HYODEOXYCHOLIC_ACID | 417 | ||||||||
| 418 | CHEMBL222863 | OUABAIN | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H |
4.03 | 10.1021/np2008076 | 4.25 | 10.1021/np2008076 | 4.9 | 10.1038/nchembio.215 | 4.9 | 10.1038/nchembio.215 | 4.97 | 10.1021/np2008076 | CHEMBL222863 | OUABAIN | 418 |
| 419 | CHEMBL34259 | METHOTREXATE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
4 | 10.1021/jm00159a039 | 4 | 10.1021/jm00193a022 | 4.05 | 10.1021/jm800244v | 4.05 | 10.1021/jm058234m | 4.05 | 10.1016/j.bmc.2009.11.029 | CHEMBL34259 | METHOTREXATE | 419 |
| 420 | CHEMBL491571 | DORIPENEM | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 |
5.64 | 10.1021/acs.jmedchem.0c00255 | 5.64 | 10.1016/j.ejmech.2021.113436 | 5.7 | 10.1016/j.vascn.2014.07.002 | CHEMBL491571 | DORIPENEM | 420 | ||||
| 421 | CHEMBL2105611 | TACALCITOL | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O |
5.68 | 10.1016/j.ejmech.2013.09.015 | 7.24 | 10.1016/j.ejmech.2013.09.015 | CHEMBL2105611 | TACALCITOL | 421 | ||||||
| 422 | CHEMBL1393 | SPIRONOLACTONE | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 |
4.63 | 10.1021/tx010125x | 4.73 | 10.1021/jm301302s | 4.9 | 10.1038/nchembio.215 | 4.9 | 10.1038/nchembio.215 | 5 | 10.1038/nchembio.215 | CHEMBL1393 | SPIRONOLACTONE | 422 |
| 423 | CHEMBL457547 | MICAFUNGIN | CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H] |
4.68 | 10.1016/j.ejmech.2022.114346 | 4.99 | 10.1016/j.ejmech.2022.114753 | CHEMBL457547 | MICAFUNGIN | 423 | ||||||
| 424 | CHEMBL1412614 | ANCITABINE | N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12 |
5.66 | CHEMBL1201862 ; PubChem BioAssay data set | 5.75 | CHEMBL1201862 ; PubChem BioAssay data set | CHEMBL1412614 | ANCITABINE | 424 | ||||||
| 425 | CHEMBL1753 | CLINDAMYCIN | CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 |
4.74 | 10.1021/jm400707f | 6.35 | 10.1021/acs.jmedchem.5b01485 | 7.94 | 10.1128/aac.01090-09 | 8.05 | 10.1128/aac.00527-07 | 8.05 | 10.1021/acsmedchemlett.2c00531 | CHEMBL1753 | CLINDAMYCIN | 425 |
| 426 | CHEMBL1256987 | FUSIDATE SODIUM | CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\ |
4.9 | ?10.1038/nchembio.215 | 4.9 | ?10.1038/nchembio.215 | 4.9 | ?10.1038/nchembio.215 | 4.9 | ?10.1038/nchembio.215 | 5 | ?10.1038/nchembio.215 | CHEMBL1256987 | FUSIDATE SODIUM | 426 |
| 427 | CHEMBL138225 | EPRISTERIDE | CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C |
5.12 | 10.1021/jm00055a014 | 5.8 | 10.1021/jm00014a015 | 5.96 | 10.1016/s0960-894x(99)00234-6 | 7.3 | 10.1021/jm960697s | 7.35 | 10.1016/s0960-894x(99)00234-6 | CHEMBL138225 | EPRISTERIDE | 427 |
| 428 | CHEMBL3039597 | GENTAMICIN | CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C |
4.04 | 10.1128/aac.00405-08 | 4.21 | 10.1016/j.bmc.2010.03.060 | 4.21 | 10.1039/C0MD00195C | 4.21 | 10.1021/jm3012992 | 4.35 | 10.1016/0960-894X(95)00467-8 | CHEMBL3039597 | GENTAMICIN | 428 |
| 429 | CHEMBL1222250 | DEXTROSE | OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O |
5.58 | 10.1016/j.ejmech.2022.114282 | CHEMBL1222250 | DEXTROSE | 429 | ||||||||
| 430 | CHEMBL392149 | TECADENOSON | OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O |
4.39 | 10.1124/dmd.112.049858 | 4.92 | 10.1124/dmd.112.049858 | 8.09 | 10.1016/j.bmcl.2007.10.028 | CHEMBL392149 | TECADENOSON | 430 | ||||
| 431 | CHEMBL230011 | TG100-115 | Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1 |
5.89 | 10.1021/jm051056c | 5.89 | 10.1016/j.ejmech.2018.11.072 | 5.92 | 10.1021/jm051056c | 5.92 | 10.1016/j.ejmech.2018.11.072 | 6.63 | 10.1021/jm051056c | CHEMBL230011 | TG100-115 | 431 |
| 432 | CHEMBL1096896 | UK432097 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H]( |
8.4 | ?10.1016/j.bmcl.2009.05.027 | CHEMBL1096896 | UK432097 | 432 | ||||||||
| 433 | CHEMBL895 | NALBUPHINE | Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 |
5.72 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 6.12 | CHEMBL3886551 | 6.45 | 10.1021/jm010877o | 6.96 | 10.1021/jm061327z | 6.96 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL895 | NALBUPHINE | 433 |
| 434 | CHEMBL1170 | TESTOSTERONE PROPIONATE | CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
5.72 | ?10.1021/jm050403f | 7.25 | 10.1021/jm020576u | 7.75 | 10.1039/C3MD20341G | CHEMBL1170 | TESTOSTERONE PROPIONATE | 434 | ||||
| 435 | CHEMBL1650 | CORTISONE ACETATE | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C |
4.85 | 10.1021/jm980356+ | 5.41 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL1650 | CORTISONE ACETATE | 435 | ||||||
| 436 | CHEMBL450613 | ZERANOL | C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 |
4.3 | ?10.1016/j.bmcl.2016.06.007 | 4.55 | CHEMBL1201862 | 5.58 | CHEMBL1201862 | CHEMBL450613 | ZERANOL | 436 | ||||
| 437 | CHEMBL788 | IDOXURIDINE | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I |
5.22 | 10.1016/j.bmc.2008.11.075 | 5.27 | 10.1021/jm000975u | 5.34 | 10.1021/jm000975u | 5.42 | 10.1021/jm000975u | 5.62 | 10.1021/jm000975u | CHEMBL788 | IDOXURIDINE | 437 |
| 438 | CHEMBL1201165 | QUINESTROL | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C |
4.44 | CHEMBL1201862 | 4.45 | CHEMBL1201862 | 4.75 | CHEMBL1201862 | 5.22 | 10.1021/jm00198a021 | CHEMBL1201165 | QUINESTROL | 438 | ||
| 439 | CHEMBL1187572 | VINLEUROSINE | CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(c4cc5c(cc4OC)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@H](OC(C)=O) |
4.25 | ?10.1016/j.ejmech.2022.114748 | 4.25 | ?10.1016/j.ejmech.2022.114748 | CHEMBL1187572 | VINLEUROSINE | 439 | ||||||
| 440 | CHEMBL1509 | DROSPIRENONE | C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12 |
4.42 | 10.1093/toxsci/kft176 | 4.79 | 10.1093/toxsci/kft176 | 6.2 | CHEMBL3639070; 19-nor-steroid derivatives with a 15??,16??-methylene group and a saturated 17,17-spi | 7.36 | CHEMBL3639070; 19-nor-steroid derivatives with a 15??,16??-methylene group and a saturated 17,17-spi | CHEMBL1509 | DROSPIRENONE | 440 | ||
| 441 | CHEMBL494753 | ESTRONE SULFURIC ACID | C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O |
4.02 | 10.1042/bj20021886 | 4.35 | 10.1042/bj20021886 | 5.12 | 10.1021/jm0001166 | 5.12 | 10.1016/s0960-894x(98)00330-8 | CHEMBL494753 | ESTRONE SULFURIC ACID | 441 | ||
| 442 | CHEMBL1435 | CEFAZOLIN | Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 |
4.27 | 10.1093/toxsci/kft176 | 5 | 10.1038/nchembio.215 | CHEMBL1435 | CEFAZOLIN | 442 | ||||||
| 443 | CHEMBL1200848 | HYDROXYPROGESTERONE CAPROATE | CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C |
5.2 | 10.1101/2020.03.20.999730 | CHEMBL1200848 | HYDROXYPROGESTERONE CAPROATE | 443 | ||||||||
| 444 | CHEMBL241694 | ETHISTERONE | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C |
5.58 | 10.1016/j.bmc.2006.10.067 | 6.68 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 7.17 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 7.23 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL241694 | ETHISTERONE | 444 | ||
| 445 | CHEMBL2105261 | PLOMESTANE | C#CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
6 | 10.1016/j.ejmech.2020.112845 | 7.25 | 10.1021/jm970325z | CHEMBL2105261 | PLOMESTANE | 445 | ||||||
| 446 | CHEMBL1384 | KANAMYCIN | NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@ |
4.32 | 10.1016/j.ejmech.2020.112602 | 4.94 | 10.1016/j.ejmech.2020.112602 | 5.03 | 10.1021/acsmedchemlett.8b00158 | 5.17 | 10.1016/j.bmcl.2014.09.054 | 5.17 | 10.1016/j.ejmech.2014.02.004 | CHEMBL1384 | KANAMYCIN | 446 |
| 447 | CHEMBL508583 | TRODUSQUEMINE | CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC |
5.89 | 10.1016/j.bmc.2011.02.047 | 6 | 10.1016/j.bmcl.2010.11.117 | 6 | 10.1016/j.bmc.2015.03.075 | 6 | 10.1021/acs.jnatprod.0c00070 | 6 | 10.1021/acs.jnatprod.1c00454 | CHEMBL508583 | TRODUSQUEMINE | 447 |
| 448 | CHEMBL520642 | CEFTOBIPROLE | Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1 |
5.13 | 10.1128/aac.01135-08 | 5.5 | 10.1128/aac.00266-08 | 5.72 | 10.1128/aac.01135-08 | CHEMBL520642 | CEFTOBIPROLE | 448 | ||||
| 449 | CHEMBL1538 | TENOFOVIR DISOPROXIL | CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C |
4.94 | 10.1128/aac.00392-09 | 5.29 | 10.1016/j.bmcl.2007.08.065 | 5.33 | 10.1128/aac.00392-09 | 5.64 | 10.1016/j.bmcl.2007.08.065 | 6.07 | 10.1021/acsmedchemlett.9b00184 | CHEMBL1538 | TENOFOVIR DISOPROXIL | 449 |
| 450 | CHEMBL90555 | VINCRISTINE | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@ |
4 | 10.1016/j.bmc.2011.05.030 | 4.02 | 10.1016/j.ejmech.2023.115375 | 4.03 | 10.1016/j.ejmech.2023.115375 | 4.16 | 10.1074/jbc.271.16.9683 | 4.2 | 10.1016/j.ejmech.2016.05.045 | CHEMBL90555 | VINCRISTINE | 450 |
| 451 | CHEMBL3181832 | METHICILLIN SODIUM | COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] |
6.52 | 10.1021/acs.jnatprod.9b00187 | 7.52 | 10.1021/acs.jnatprod.9b00187 | CHEMBL3181832 | METHICILLIN SODIUM | 451 | ||||||
| 452 | CHEMBL1200686 | PIMECROLIMUS | CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H] |
5 | 10.1093/toxsci/kft176 | CHEMBL1200686 | PIMECROLIMUS | 452 | ||||||||
| 453 | CHEMBL1201391 | TENIVASTATIN | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 |
5.14 | CHEMBL3638030; IC50 data for the L-type calcium channel extracted from a set of literature articles | 5.44 | 10.1124/dmd.104.002477 | CHEMBL1201391 | TENIVASTATIN | 453 | ||||||
| 454 | CHEMBL2107797 | NORGESTREL | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 |
5.63 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.95 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 6.83 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 7.73 | 10.1021/jm050403f | 8.19 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL2107797 | NORGESTREL | 454 |
| 455 | CHEMBL1556 | INOSINE | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
9.64 | 10.1021/jm981132u | CHEMBL1556 | INOSINE | 455 | ||||||||
| 456 | CHEMBL405845 | FURAFYLLINE | Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1 |
5.2 | 10.1021/acsmedchemlett.6b00491 | 5.24 | 10.1021/acs.jmedchem.9b00952 | 5.34 | 10.1021/acs.jmedchem.8b01226 | 5.44 | 10.1016/j.bmcl.2014.07.026 | 5.44 | 10.1016/j.bmc.2018.05.006 | CHEMBL405845 | FURAFYLLINE | 456 |
| 457 | CHEMBL1201112 | NELARABINE | COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O |
7.17 | 10.1016/j.ejmech.2021.113218 | 7.17 | 10.1016/j.ejmech.2021.113218 | 7.17 | 10.1016/j.ejmech.2021.113218 | 7.17 | 10.1016/j.ejmech.2021.113218 | CHEMBL1201112 | NELARABINE | 457 | ||
| 458 | CHEMBL1200624 | ETHYNODIOL DIACETATE | C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C |
4.21 | 10.1002/hep.27206 | 5.37 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.51 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 6.8 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 7.7 | 10.1002/hep.27206 | CHEMBL1200624 | ETHYNODIOL DIACETATE | 458 |
| 459 | CHEMBL1536 | ERGOCALCIFEROL | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 |
4.03 | 10.1016/j.bmcl.2019.02.028 | 4.12 | 10.1093/toxsci/kft176 | 4.35 | 10.1016/j.bmcl.2019.02.028 | 4.39 | 10.1016/j.bmcl.2019.02.028 | 4.55 | 10.1016/j.bmcl.2019.02.028 | CHEMBL1536 | ERGOCALCIFEROL | 459 |
| 460 | CHEMBL359164 | TROXACITABINE | Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1 |
5.64 | 10.1021/jm0612923 | 6.17 | 10.1021/jm0612923 | 7 | 10.1021/jm00057a001 | 7.25 | 10.1016/0960-894X(95)00343-R | CHEMBL359164 | TROXACITABINE | 460 | ||
| 461 | CHEMBL1201746 | PRALATREXATE | C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
6.09 | 10.1021/jm401139z | 6.09 | 10.1021/acs.jmedchem.7b01708 | 6.78 | 10.1021/jm401139z | 6.78 | 10.1021/acs.jmedchem.7b01708 | 7.22 | 10.6019/CHEMBL4495565 | CHEMBL1201746 | PRALATREXATE | 461 |
| 462 | CHEMBL307429 | DUVOGLUSTAT | OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O |
4 | 10.1021/np020296h | 4.04 | 10.1016/S0960-894X(01)80688-0 | 4.07 | 10.1016/j.bmc.2016.11.053 | 4.09 | 10.1016/j.bmcl.2004.09.086 | 4.1 | 10.1016/j.bmc.2011.04.011 | CHEMBL307429 | DUVOGLUSTAT | 462 |
| 463 | CHEMBL1223 | PENICILLIN G POTASSIUM | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] |
4.05 | 10.1124/dmd.112.049569 | 5.31 | 10.1016/j.ejmech.2013.11.020 | 7.1 | 10.1128/aac.01082-06 | CHEMBL1223 | PENICILLIN G POTASSIUM | 463 | ||||
| 464 | CHEMBL245019 | MIZORIBINE | NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O |
4.87 | 10.1016/j.bmcl.2007.02.026 | CHEMBL245019 | MIZORIBINE | 464 | ||||||||
| 465 | CHEMBL271227 | ABIRATERONE ACETATE | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1 |
4.29 | ?10.1021/acs.jmedchem.1c01859 | 4.42 | ?10.1021/acs.jmedchem.1c01859 | 4.46 | ?10.1021/acs.jmedchem.1c01859 | 7.75 | 10.1021/jm00013a022 | 7.77 | 10.1021/jm00013a022 | CHEMBL271227 | ABIRATERONE ACETATE | 465 |
| 466 | CHEMBL1370 | BUDESONIDE | CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 |
4.26 | 10.1093/toxsci/kft176 | 4.34 | 10.1093/toxsci/kft176 | 4.43 | 10.1093/toxsci/kft176 | 4.57 | 10.1016/j.bmc.2012.08.006 | 4.57 | 10.1016/j.bmc.2006.10.007 | CHEMBL1370 | BUDESONIDE | 466 |
| 467 | CHEMBL1214185 | ROXITHROMYCIN | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C |
4 | 10.1016/j.ejmech.2014.12.015 | 4.72 | 10.1016/j.bmc.2010.01.068 | 6 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL1214185 | ROXITHROMYCIN | 467 | ||||
| 468 | CHEMBL190279 | ALFAXALONE | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C |
4.07 | 10.1016/j.bmcl.2009.05.065 | 6.05 | 10.1016/j.bmcl.2009.05.065 | 6.27 | 10.1021/jm960733n | 6.37 | 10.1021/jm000977e | 6.52 | 10.1021/jm970681h | CHEMBL190279 | ALFAXALONE | 468 |
| 469 | CHEMBL207538 | BREXANOLONE | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
4.18 | 10.1021/jm300317k | 4.9 | 10.1038/nchembio.215 | 4.9 | 10.1038/nchembio.215 | 5 | 10.1038/nchembio.215 | 5 | 10.1038/nchembio.215 | CHEMBL207538 | BREXANOLONE | 469 |
| 470 | CHEMBL1200623 | ETHYLESTRENOL | CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C |
5.19 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.2 | CHEMBL1201862; PubChem BioAssay data set | 5.68 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.89 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.95 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL1200623 | ETHYLESTRENOL | 470 |
| 471 | CHEMBL1619 | CLADRIBINE | Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 |
4.35 | 10.1016/j.bmc.2015.04.059 | 4.43 | 10.1039/d3md00440f | 4.63 | 10.1039/d3md00440f | 4.74 | CHEMBL1201862; PubChem BioAssay data set | 5 | 10.1016/j.bmc.2015.04.059 | CHEMBL1619 | CLADRIBINE | 471 |
| 472 | CHEMBL54440 | MEVASTATIN | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 |
4.57 | 10.1093/toxsci/kft176 | 4.73 | 10.1016/j.ejmech.2020.113149 | 5.5 | 10.1016/j.ejmech.2020.113149 | 5.94 | 10.1016/S0960-894X(97)00065-6 | 6 | 10.1021/jm50001a011 | CHEMBL54440 | MEVASTATIN | 472 |
| 473 | CHEMBL141 | LAMIVUDINE | Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 |
4 | 10.1016/j.bmc.2008.11.075 | 4 | 10.1016/j.bmcl.2013.01.046 | 4.08 | 10.1016/j.bmc.2009.03.003 | 4.08 | 10.1016/j.bmc.2011.08.001 | 4.22 | 10.1128/aac.00392-09 | CHEMBL141 | LAMIVUDINE | 473 |
| 474 | CHEMBL408350 | EDOTREOTIDE | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@ |
6.06 | 10.1021/jm040794i | 6.41 | 10.1021/jm040794i | 7.85 | 10.1021/jm040794i | CHEMBL408350 | EDOTREOTIDE | 474 | ||||
| 475 | CHEMBL2107830 | EMPAGLIFLOZIN | OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O |
5.08 | 10.1021/acs.jmedchem.3c01138 | 5.49 | CHEMBL3638957; Aryl glycoside compound, preparation method and use thereof | 8.51 | CHEMBL3638957; Aryl glycoside compound, preparation method and use thereof | 8.51 | 10.1039/C8MD00183A | 8.51 | 10.1016/j.bmc.2018.06.017 | CHEMBL2107830 | EMPAGLIFLOZIN | 475 |
| 476 | CHEMBL193482 | ESTRIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O |
4.41 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 4.7 | 10.1016/j.ejmech.2019.01.045 | 4.99 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.06 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 8.77 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL193482 | ESTRIOL | 476 |
| 477 | CHEMBL1572 | NETILMICIN | CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O |
4.16 | 10.1039/C9MD00153K | 4.55 | 10.1039/C9MD00153K | 4.64 | 10.1039/C9MD00195F | 6.16 | 10.1039/C9MD00153K | 7.7 | 10.1039/C9MD00153K | CHEMBL1572 | NETILMICIN | 477 |
| 478 | CHEMBL237500 | LINAGLIPTIN | CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C |
4 | 10.1039/C4MD00167B | 4.1 | 10.1124/dmd.112.048470 | 4.18 | 10.1124/dmd.112.048470 | 4.35 | 10.1124/dmd.112.048470 | 4.39 | 10.1124/dmd.112.048470 | CHEMBL237500 | LINAGLIPTIN | 478 |
| 479 | CHEMBL271896 | BUTAPROST | CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1 |
7.43 | 10.1021/jm401431x | CHEMBL271896 | BUTAPROST | 479 | ||||||||
| 480 | CHEMBL238071 | VINDESINE | CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H] |
5.94 | 10.1021/jm0708984 | 5.96 | 10.1016/j.bmc.2011.06.010 | 5.96 | 10.1021/jm801338r | 5.96 | 10.1016/j.ejmech.2010.04.032 | 5.96 | 10.1021/jm0605031 | CHEMBL238071 | VINDESINE | 480 |
| 481 | CHEMBL803 | CYTARABINE | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 |
4 | 10.1021/jm00356a032 | 4 | 10.1016/j.bmc.2009.07.038 | 4.02 | 10.6019/CHEMBL1201861 | 4.03 | 10.6019/CHEMBL1201861 | 4.03 | 10.6019/CHEMBL1201861 | CHEMBL803 | CYTARABINE | 481 |
| 482 | CHEMBL470617 | NALTREXONE METHIODIDE | C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[I-] |
6.77 | 10.1016/j.bmcl.2009.02.078 | CHEMBL470617 | NALTREXONE METHIODIDE | 482 | ||||||||
| 483 | CHEMBL1227 | NORMORPHINE | Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341 |
7.5 | 10.1021/jm00130a022 | CHEMBL1227 | NORMORPHINE | 483 | ||||||||
| 484 | CHEMBL258918 | MESTEROLONE | C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C |
4.74 | 10.1016/j.bmcl.2017.05.078 | CHEMBL258918 | MESTEROLONE | 484 | ||||||||
| 485 | CHEMBL1201129 | DECITABINE | Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 |
4.21 | CHEMBL1201862; PubChem BioAssay data set | 4.22 | CHEMBL1201862; PubChem BioAssay data set | 4.25 | CHEMBL1201862; PubChem BioAssay data set | 4.38 | CHEMBL1201862; PubChem BioAssay data set | 4.46 | CHEMBL1201862; PubChem BioAssay data set | CHEMBL1201129 | DECITABINE | 485 |
| 486 | CHEMBL222913 | CEFTIOFUR | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 |
4.45 | 10.1124/dmd.112.049569 | CHEMBL222913 | CEFTIOFUR | 486 | ||||||||
| 487 | CHEMBL1200374 | EXEMESTANE | C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 |
4.05 | 10.1093/toxsci/kft176 | 6.05 | 10.1016/j.ejmech.2014.09.074 | 6.64 | 10.1016/j.ejmech.2015.09.038 | 7.3 | 10.1016/j.ejmech.2014.09.074 | 7.3 | 10.1021/jm300930n | CHEMBL1200374 | EXEMESTANE | 487 |
| 488 | CHEMBL184618 | FRAMYCETIN | NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H |
4.03 | 10.1016/j.bmc.2015.07.062 | 4.05 | 10.1016/j.bmc.2015.07.062 | 4.12 | 10.1016/j.bmc.2015.07.062 | 4.46 | 10.1016/j.bmcl.2005.07.082 | 4.83 | 10.1016/s0960-894x(02)01073-9 | CHEMBL184618 | FRAMYCETIN | 488 |
| 489 | CHEMBL220492 | TOPIRAMATE | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 |
4.01 | 10.1021/jm400894u | 4.01 | 10.1021/jm801432r | 5 | 10.1016/j.bmc.2007.12.038 | 5.05 | 10.1021/jm970790w | 5.05 | 10.1021/jm040124c | CHEMBL220492 | TOPIRAMATE | 489 |
| 490 | CHEMBL231884 | DIOSMIN | COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]( |
4.16 | 10.1016/j.bmc.2016.06.053 | 4.99 | 10.1016/j.bmc.2018.12.013 | 5.41 | 10.1016/j.bmc.2020.115440 | CHEMBL231884 | DIOSMIN | 490 | ||||
| 491 | CHEMBL1200666 | CALCIPOTRIENE | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O |
7.5 | 10.1021/jm0000214 | CHEMBL1200666 | CALCIPOTRIENE | 491 | ||||||||
| 492 | CHEMBL497001 | ALOIN | O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 |
4.43 | 10.1016/j.bmc.2015.09.003 | CHEMBL497001 | ALOIN | 492 | ||||||||
| 493 | CHEMBL1097999 | E-6201 | CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O |
4.58 | 10.1016/j.ejmech.2019.06.002 | 4.99 | 10.1021/acs.jmedchem.0c01180 | 5.06 | 10.1021/acs.jmedchem.0c01180 | 5.13 | CHEMBL3880411; Multikinase inhibitors for use in the treatment of cancer | 5.34 | 10.1016/j.ejmech.2019.06.002 | CHEMBL1097999 | E-6201 | 493 |
| 494 | CHEMBL996 | CEFOXITIN | CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 |
4.24 | 10.1124/dmd.112.049569 | CHEMBL996 | CEFOXITIN | 494 | ||||||||
| 495 | CHEMBL36506 | NOVOBIOCIN | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C |
4.01 | 10.1021/acs.jmedchem.2c02101 | 4.07 | 10.1021/acs.jmedchem.2c02101 | 4.07 | 10.1016/j.bmcl.2009.11.004 | 4.08 | 10.1039/d3md00431g | 4.18 | 10.1016/j.bmc.2008.07.034 | CHEMBL36506 | NOVOBIOCIN | 495 |
| 496 | CHEMBL425863 | MIBOLERONE | C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21 |
8.78 | 10.1021/jm050403f | 9 | 10.1016/j.bmc.2017.01.018 | CHEMBL425863 | MIBOLERONE | 496 | ||||||
| 497 | CHEMBL1201151 | MESTRANOL | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C |
4.07 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 4.54 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 4.97 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.25 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | 5.86 | CHEMBL1909046; DrugMatrix in vitro pharmacology data; Scott S. Auerbach, DrugMatrix? and ToxFX? Coor | CHEMBL1201151 | MESTRANOL | 497 |
| 498 | CHEMBL1436 | CEFUROXIME | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1 |
5.68 | CHEMBL1201862; PubChem BioAssay data set | CHEMBL1436 | CEFUROXIME | 498 | ||||||||
| 499 | CHEMBL1082 | AMOXICILLIN | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O |
4.53 | 10.1039/d1md00091h | CHEMBL1082 | AMOXICILLIN | 499 | ||||||||
| 500 | CHEMBL175 | DEXIBUPROFEN | CC(C)Cc1ccc([C@H](C)C(=O)O)cc1 |
4.37 | 10.1021/jm3007867 | 4.49 | 10.1021/jm3007867 | 4.79 | 10.1016/j.ejmech.2020.112620 | 5.3 | 10.1016/j.ejmech.2020.112620 | 5.35 | 10.1016/j.ejmech.2020.112620 | CHEMBL175 | DEXIBUPROFEN | 500 |