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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