chembl_id
stringlengths
7
13
max_phase
float64
-1
4
structure_type
stringclasses
2 values
molecule_type
stringclasses
5 values
first_approval
float64
1.94k
2.02k
usan_year
float64
1.96k
2.02k
canonical_smiles
stringlengths
1
2.09k
CHEMBL6329
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl
CHEMBL6328
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(C#N)cc1
CHEMBL265667
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(O)c1ccc(Cl)cc1
CHEMBL6362
null
MOL
Small molecule
null
null
Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1
CHEMBL267864
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1
CHEMBL6363
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1
CHEMBL6352
null
MOL
Small molecule
null
null
Cc1cc(Br)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
CHEMBL268097
null
MOL
Small molecule
null
null
O=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
CHEMBL266457
null
MOL
Small molecule
null
null
CS(=O)(=O)c1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1
CHEMBL268556
null
MOL
Small molecule
null
null
c1cc2cc(c1)-c1cccc(c1)C[n+]1ccc(c3ccccc31)NCCCCCCCCCCNc1cc[n+](c3ccccc13)C2
CHEMBL6214
null
MOL
Small molecule
null
null
CSc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1
CHEMBL6222
null
MOL
Small molecule
null
null
O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
CHEMBL6206
null
MOL
Small molecule
null
null
O=C1O/C(=C/Br)CCC1c1cccc2ccccc12
CHEMBL6223
null
MOL
Small molecule
null
null
O=C1O/C(=C/I)CCC1c1cccc2ccccc12
CHEMBL269758
null
MOL
Small molecule
null
null
C#C/C=C1\CCC(c2cccc3ccccc23)C(=O)O1
CHEMBL6228
null
MOL
Small molecule
null
null
O=C1O/C(=C\I)CCC1c1cccc2ccccc12
CHEMBL268365
null
MOL
Small molecule
null
null
O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
CHEMBL6230
null
MOL
Small molecule
null
null
O=c1cnn(-c2ccc(C(O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1
CHEMBL6254
null
MOL
Small molecule
null
null
O=C(c1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
CHEMBL6268
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccccc1
CHEMBL414196
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(N)c2cc1OC
CHEMBL268528
null
MOL
Small molecule
null
null
COc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1
CHEMBL112998
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc(N)c2cc1OC
CHEMBL6266
null
MOL
Small molecule
null
null
c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)-c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1
CHEMBL6354
null
MOL
Small molecule
null
null
Nc1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N)c5ccccc54)c3)c2)c2ccccc12
CHEMBL429017
null
MOL
Small molecule
null
null
Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12
CHEMBL6361
null
MOL
Small molecule
null
null
Nc1cc[n+](Cc2ccc(/C=C\c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12
CHEMBL6212
null
MOL
Small molecule
null
null
c1ccc(C[n+]2ccc(NCCCCCCCCCCNc3cc[n+](Cc4ccccc4)c4ccccc34)c3ccccc32)cc1
CHEMBL258254
null
MOL
Small molecule
null
null
C1=C\c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCNc2cc[n+](c3ccccc23)Cc2ccc/1cc2
CHEMBL266885
null
MOL
Small molecule
null
null
c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)CCc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1
CHEMBL446445
null
MOL
Small molecule
null
null
c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1
CHEMBL6356
null
MOL
Small molecule
null
null
Nc1cc[n+](Cc2ccc3c(c2)Cc2cc(C[n+]4ccc(N)c5ccccc54)ccc2-3)c2ccccc12
CHEMBL269729
null
MOL
Small molecule
null
null
Nc1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12
CHEMBL6344
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1Cl
CHEMBL6207
null
MOL
Small molecule
null
null
c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1
CHEMBL6315
null
MOL
Small molecule
null
null
Nc1cc[n+](Cc2ccc(Cc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12
CHEMBL266223
null
MOL
Small molecule
null
null
COC(=O)/C=C/C(=O)Nc1ccc(CCCCC(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1
CHEMBL263077
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(N)c2cc1OC
CHEMBL6347
null
MOL
Small molecule
null
null
COc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1
CHEMBL6348
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)nc(N)c2cc1OC
CHEMBL6339
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)C4CC5C=CC4C5)CC3)nc(N)c2cc1OC
CHEMBL6340
null
MOL
Small molecule
null
null
C/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
CHEMBL268768
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc(N)c2cc1OC
CHEMBL6358
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC
CHEMBL6351
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)nc(N)c2cc1OC
CHEMBL6342
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)/C(F)=C/c4ccccc4)CC3)nc(N)c2cc1OC
CHEMBL6218
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)Nc4ccccc4)CC3)nc(N)c2cc1OC
CHEMBL6219
null
MOL
Small molecule
null
null
COC(=O)/C=C/C(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1
CHEMBL6208
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(/C(S)=N/C4CCCCC4)CC3)nc(N)c2cc1OC
CHEMBL429379
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc(N)c2cc1OC
CHEMBL415285
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2cc1OC
CHEMBL264721
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(/C(S)=N/c4ccccc4)CC3)nc(N)c2cc1OC
CHEMBL415286
null
MOL
Small molecule
null
null
O=C(c1ccc(-n2ncc(=O)[nH]c2=O)cc1)c1cccs1
CHEMBL6226
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1Cc1ccccc1
CHEMBL6236
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1C(=O)c1ccc(Cl)cc1
CHEMBL6237
null
MOL
Small molecule
null
null
O=C(c1ccccc1)c1cccc(-n2ncc(=O)[nH]c2=O)c1
CHEMBL6238
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(=O)c1ccc(Cl)cc1
CHEMBL266484
null
MOL
Small molecule
null
null
Cc1cc(Cl)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1C
CHEMBL6239
null
MOL
Small molecule
null
null
CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
CHEMBL6240
null
MOL
Small molecule
null
null
O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
CHEMBL6243
null
MOL
Small molecule
null
null
Cc1cc(C)c(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)c(C)c1
CHEMBL6272
null
MOL
Small molecule
null
null
O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
CHEMBL269496
null
MOL
Small molecule
null
null
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccc(Cl)cc1
CHEMBL6283
null
MOL
Small molecule
null
null
c1cncc(CN2CCN(CC3CCCCN3)CC2)c1
CHEMBL6284
null
MOL
Small molecule
null
null
c1cc(CN2CCN(CC3CCCCN3)CC2)ccn1
CHEMBL6277
null
MOL
Small molecule
null
null
CN1CCCCC1CN1CCN(Cc2ccncc2)CC1
CHEMBL268830
null
MOL
Small molecule
null
null
CN1CCCCC1CN1CCN(Cc2cccnc2)CC1
CHEMBL6290
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)nc(N)c2cc1OC
CHEMBL6308
null
MOL
Small molecule
null
null
CCCC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
CHEMBL268150
null
MOL
Small molecule
null
null
CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
CHEMBL6293
null
MOL
Small molecule
null
null
O=c1cnn(-c2ccc(-c3ccc4oc5ccc(Cl)cc5c(=O)c4c3)cc2)c(=O)[nH]1
CHEMBL447227
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)c4ccc(N=C=S)c(I)c4)CC3)nc(N)c2cc1OC
CHEMBL6302
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(/C(S)=N/c4ccc(NC(=S)N5CC5)cc4)CC3)nc(N)c2cc1OC
CHEMBL268831
null
MOL
Small molecule
null
null
CN1CCC[C@H]1CN1CCN(Cc2ccncc2)CC1
CHEMBL267915
null
MOL
Small molecule
null
null
CN1CCC[C@H]1CN1CCN(Cc2cccnc2)CC1
CHEMBL2
4
MOL
Small molecule
1,976
1,968
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
CHEMBL6306
null
MOL
Small molecule
null
null
COC(=O)/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
CHEMBL415103
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)C4OC4c4ccccc4)CC3)nc(N)c2cc1OC
CHEMBL6321
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC
CHEMBL6323
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)nc(N)c2cc1OC
CHEMBL6313
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(/C(S)=N/c4ccc(N=[N+]=[N-])cc4)CC3)nc(N)c2cc1OC
CHEMBL266081
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)c4cccc(CCl)c4)CC3)nc(N)c2cc1OC
CHEMBL6314
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(N=C=S)cc4)CC3)nc(N)c2cc1OC
CHEMBL6343
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(NC(=O)CBr)cc4)CC3)nc(N)c2cc1OC
CHEMBL204146
null
MOL
Small molecule
null
null
O=c1oc2c(O)c(O)ccc2c2ccc(O)cc12
CHEMBL6355
null
MOL
Small molecule
null
null
O=c1oc2ccccc2c2ccccc12
CHEMBL6364
null
MOL
Small molecule
null
null
O=c1oc2c(O)c(O)ccc2c2ccccc12
CHEMBL6365
null
MOL
Small molecule
null
null
O=c1oc2ccccc2c2cc(O)c(O)cc12
CHEMBL266458
null
MOL
Small molecule
null
null
O=c1oc2cc(O)c(O)cc2c2cc(O)c(O)cc12
CHEMBL266459
null
MOL
Small molecule
null
null
Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.[Na+]
CHEMBL6366
null
MOL
Small molecule
null
null
COc1cc2nc(N3CCN(C(=O)COc4ccccc4)CC3)nc(N)c2cc1OC
CHEMBL216458
null
MOL
Small molecule
null
null
C=C(C=O)C[C@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\[C@H]4O[C@H]3C[C@H]2O1
CHEMBL3
4
MOL
Small molecule
1,984
1,985
CN1CCC[C@H]1c1cccnc1
CHEMBL6200
null
MOL
Small molecule
null
null
c1cncc([C@@H]2CCCN2)c1
CHEMBL266886
null
MOL
Small molecule
null
null
CCC(C)(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
CHEMBL269132
null
MOL
Small molecule
null
null
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NC(C)CC(C)C)C2)cc(OC)c1OC
CHEMBL269133
null
MOL
Small molecule
null
null
CCCC(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
CHEMBL6346
null
MOL
Small molecule
null
null
O=C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1
CHEMBL414181
null
MOL
Small molecule
null
null
c1cncc(CN2CCN(C[C@@H]3CCCN3)CC2)c1
CHEMBL6334
null
MOL
Small molecule
null
null
c1cc(CN2CCN(C[C@@H]3CCCN3)CC2)ccn1
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