Dataset Viewer
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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