Drug_ID stringlengths 7 13 | Drug stringlengths 17 205 | Y float64 3 150 |
|---|---|---|
CHEMBL2177601 | Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 | 3 |
CHEMBL1956129 | C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O | 3 |
CHEMBL1940832 | O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O | 3 |
CHEMBL29609 | Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1 | 13.49 |
CHEMBL1829783 | C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCO)(c2ccc(F)cc2)OC1=O | 64.57 |
CHEMBL1082723 | C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12 | 8.71 |
CHEMBL1689109 | O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 | 3 |
CHEMBL389792 | CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12 | 7 |
CHEMBL550902 | O=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1 | 7 |
CHEMBL1934414 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1 | 8 |
CHEMBL1778644 | CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1 | 4.24 |
CHEMBL1951444 | N#Cc1ccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5[nH]cnc45)cc3)cc2)cc1 | 67.61 |
CHEMBL1916271 | CCN(C(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1)C1CCCCC1 | 35 |
CHEMBL1689110 | O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 | 3 |
CHEMBL583042 | Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 | 8.51 |
CHEMBL568 | O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | 8.51 |
CHEMBL1689111 | O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 | 9 |
CHEMBL242403 | O=C(O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1 | 9.33 |
CHEMBL855 | Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 | 84 |
CHEMBL1852688 | CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 | 87.1 |
CHEMBL139 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 87.1 |
CHEMBL109244 | O=C(NCCCCCCNCCc1ccc(O)c2nc(O)sc12)Nc1ccccc1 | 98 |
CHEMBL370492 | CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1 | 102.33 |
CHEMBL421604 | CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1 | 105 |
CHEMBL1987793 | Cc1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12 | 123.03 |
CHEMBL1089517 | COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1 | 125 |
CHEMBL1938680 | O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 | 3 |
CHEMBL2158792 | Cc1cc(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl | 3 |
CHEMBL2058529 | O=C(O)CCc1ccc(OCc2cc(Cl)ccc2-c2ccccc2)cc1 | 13.8 |
CHEMBL1229592 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 | 3.31 |
CHEMBL1017 | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | 3.98 |
CHEMBL1778628 | N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1 | 3 |
CHEMBL191528 | CCOc1ccc2ccc(=O)oc2c1 | 35.48 |
CHEMBL1645107 | Nc1nc2ccc(-c3ccncc3)cc2s1 | 29.51 |
CHEMBL77131 | CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1 | 33.88 |
CHEMBL1916546 | COc1cc2c(ccc(=O)n2CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)cn1 | 35.48 |
CHEMBL866 | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 | 14.79 |
CHEMBL1587607 | O=C(Nc1ccccc1Cl)c1cc[nH]n1 | 150 |
CHEMBL2088413 | Cc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1 | 150 |
CHEMBL1198335 | COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1 | 150 |
CHEMBL408 | Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | 150 |
CHEMBL1302675 | CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1 | 150 |
CHEMBL2110579 | CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 | 8.91 |
CHEMBL1934267 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)C)cc1 | 10 |
CHEMBL2336326 | C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1 | 10 |
CHEMBL42 | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | 150 |
CHEMBL556667 | O=C(Nc1cccc(Cl)c1)c1ccccn1 | 150 |
CHEMBL1526668 | O=C(c1csc2c1CCCC2)N1CCCCC1 | 150 |
CHEMBL379350 | CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1 | 150 |
CHEMBL2171277 | Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1 | 150 |
CHEMBL1478592 | Cc1c(C(=O)Nc2ccccc2)sc2ncnc(O)c12 | 150 |
CHEMBL223713 | CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3 | 150 |
CHEMBL1484 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 | 150 |
CHEMBL1824041 | N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | 8.51 |
CHEMBL596008 | Cc1ccc2[nH]c(C(=O)O)nc2c1 | 9.77 |
CHEMBL457 | Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | 66.07 |
CHEMBL1916287 | Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2cccnc2)c1C(=O)N[C@@H](C)C(C)(C)C | 12 |
CHEMBL1934267 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)C)cc1 | 3 |
CHEMBL1944691 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1 | 3 |
CHEMBL565755 | CCOc1ccc2nc(N)sc2c1 | 12.02 |
CHEMBL1472189 | COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1 | 12.88 |
CHEMBL2325716 | CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ncc34)n2)CC1 | 3 |
CHEMBL2158783 | Cc1c(Cl)ccc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)c1Cl | 13.78 |
CHEMBL605846 | COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 | 14 |
CHEMBL2062570 | CC(=O)Nc1ccc2ccn(-c3cc(Nc4ccn(C)n4)n4ncc(C#N)c4n3)c2c1 | 42.66 |
CHEMBL787 | CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 | 43.65 |
CHEMBL1934270 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)(C)C)cc1 | 53 |
CHEMBL1234354 | COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1 | 10.72 |
CHEMBL280148 | CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12 | 3 |
CHEMBL960 | Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | 3 |
CHEMBL1917450 | Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O | 3 |
CHEMBL2158771 | N#Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | 3 |
CHEMBL1917458 | CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(=O)O)c3ccc(C(F)(F)F)cc23)cc1 | 3 |
CHEMBL1081917 | Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)O | 43.43 |
CHEMBL2105659 | CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1 | 50.12 |
CHEMBL2137046 | CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 56.23 |
CHEMBL2041980 | CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1 | 4.79 |
CHEMBL1934418 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1 | 5 |
CHEMBL300138 | Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 | 6 |
CHEMBL782 | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | 6.31 |
CHEMBL1463345 | C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 | 6.61 |
CHEMBL2105717 | COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC | 3.16 |
CHEMBL1800526 | COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1 | 3.2 |
CHEMBL2337977 | CC(C)(C)NC(=O)NCCN1CC(NC(=O)c2cc(Cl)cc(Cl)c2)C1 | 3.31 |
CHEMBL2035037 | Cn1cnc2c(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)ccc21 | 3.31 |
CHEMBL2087361 | C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1 | 3.55 |
CHEMBL960 | Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | 23.99 |
CHEMBL1916269 | CCC(CC)NC(=O)c1cnn(C)c1NS(=O)(=O)c1ccc(C)cc1 | 27 |
CHEMBL2031563 | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(F)cc2[nH]cnc12 | 67.61 |
CHEMBL1308362 | Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1 | 87.1 |
CHEMBL1429296 | COc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC1CCC(C)CC1 | 150 |
CHEMBL1916277 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)c(C)nn2-c2ccccc2)cc1 | 17 |
CHEMBL217354 | CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O | 3 |
CHEMBL59356 | C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O | 3 |
CHEMBL258282 | CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 | 13.49 |
CHEMBL1916270 | CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1 | 52 |
CHEMBL1807823 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3)c2s1 | 9 |
CHEMBL71 | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 150 |
CHEMBL1807872 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3)c2s1 | 3 |
CHEMBL402986 | C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12 | 3 |
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