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
|
|---|---|---|---|---|---|---|
CHEMBL267703 | null | MOL | Small molecule | null | null | CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)[C@@H](C6=CC(=O)OC6)C(O)CC54O)C3)OC2C)CC(O)C1O |
CHEMBL6391 | null | MOL | Small molecule | null | null | Cc1c(CC(C)N)ccc2c1OCO2 |
CHEMBL6330 | null | MOL | Small molecule | null | null | Cc1cc(CC(C)N)cc2c1OCO2 |
CHEMBL268629 | null | MOL | Small molecule | null | null | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1 |
CHEMBL6506 | null | MOL | Small molecule | null | null | CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3OCc3ccccc3)cccc12 |
CHEMBL6588 | null | MOL | Small molecule | null | null | CCOc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 |
CHEMBL6542 | null | MOL | Small molecule | null | null | NC(=O)c1cc2c(Sc3ccc(C(F)(F)F)cc3)cncc2s1 |
CHEMBL6470 | null | MOL | Small molecule | null | null | COc1ccc2c(c1)[nH]c1cnccc12 |
CHEMBL267164 | null | MOL | Small molecule | null | null | COCCNC(=O)C1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 |
CHEMBL6831 | null | MOL | Small molecule | null | null | CCN(CC)C(=O)C1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)C1 |
CHEMBL269342 | null | MOL | Small molecule | null | null | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cscn2)cc1 |
CHEMBL6317 | null | MOL | Small molecule | null | null | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccsc2)cc1 |
CHEMBL267457 | null | MOL | Small molecule | null | null | CCCCNC(=O)CCC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 |
CHEMBL267458 | null | MOL | Small molecule | null | null | Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C |
CHEMBL6318 | 2 | MOL | Small molecule | null | 1,996 | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1 |
CHEMBL268389 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCN2CCCC2)cc1)c1ccccc1 |
CHEMBL6547 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCCN2CCCC2)cc1)c1ccccc1 |
CHEMBL6446 | null | MOL | Small molecule | null | null | COc1ccc(C2CN3CCN(C)CC3c3ccccc32)cc1 |
CHEMBL6605 | null | MOL | Small molecule | null | null | Cc1c(C)c2c(c(C)c1OCc1ccccc1)C(CN(C)CCOc1ccc(/C=C3\SC(=O)NC3=O)cc1)C(C)(C)O2 |
CHEMBL6399 | null | MOL | Small molecule | null | null | CN(C)c1cccc2c(S(=O)(=O)Nc3cnccn3)cccc12 |
CHEMBL266315 | null | MOL | Small molecule | null | null | CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Cl)cn3)cccc12 |
CHEMBL6400 | null | MOL | Small molecule | null | null | CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Br)cc3)cccc12 |
CHEMBL6574 | null | MOL | Small molecule | null | null | c1ccc(CN2CCN3CC(c4ccccc4)c4ccccc4C3C2)cc1 |
CHEMBL6575 | null | MOL | Small molecule | null | null | CN1CCN2CC(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3C2C1 |
CHEMBL6459 | null | MOL | Small molecule | null | null | CN1CCN2CC(c3ccc(Cl)cc3)c3ccccc3C2C1 |
CHEMBL266801 | null | MOL | Small molecule | null | null | CN1CCN2CC(c3ccc([N+](=O)[O-])cc3)c3ccccc3C2C1 |
CHEMBL6566 | null | MOL | Small molecule | null | null | Cc1nc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)ccc1Br |
CHEMBL6570 | null | MOL | Small molecule | null | null | Nc1nc(N)c2nc(Sc3cccc(C(F)(F)F)c3)cnc2n1 |
CHEMBL269472 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCN2CCCC2)cc1)c1ccccc1 |
CHEMBL6512 | null | MOL | Small molecule | null | null | CCCc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 |
CHEMBL6800 | null | MOL | Small molecule | null | null | COc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 |
CHEMBL6376 | null | MOL | Small molecule | null | null | Cc1cc2c(cc1CC(C)N)OCO2 |
CHEMBL6368 | null | MOL | Small molecule | null | null | CC(N)Cc1ccc(I)cc1 |
CHEMBL6380 | null | MOL | Small molecule | null | null | COc1cc2nc(N3CCC(C(=O)Nc4ccccc4)CC3)nc(N)c2cc1OC |
CHEMBL415288 | null | MOL | Small molecule | null | null | COc1cc2nc(N3CCC(C(=O)N(C)Cc4ccccc4)CC3)nc(N)c2cc1OC |
CHEMBL6627 | null | MOL | Small molecule | null | null | CN1CCN2CC(c3ccccc3)c3ccccc3C2C1 |
CHEMBL404992 | null | MOL | Small molecule | null | null | CCCN1CCN2CC(c3ccccc3)c3ccccc3C2C1 |
CHEMBL6543 | null | MOL | Small molecule | null | null | CCc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 |
CHEMBL269537 | null | MOL | Small molecule | null | null | COc1cc2nc(N3CCC(CC(=O)NCC4CC4)CC3)nc(N)c2cc1OC |
CHEMBL6842 | null | MOL | Small molecule | null | null | CC(N)Cc1ccc2c(c1)CCC2 |
CHEMBL6664 | null | MOL | Small molecule | null | null | CCC(c1ccc(O)cc1)C(CC)c1cc(I)c(O)c(I)c1 |
CHEMBL6732 | null | MOL | Small molecule | null | null | CCC(c1ccc(O)cc1)C(CC)c1ccc(O)c(Br)c1 |
CHEMBL267600 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCN2CCCC2)cc1)c1ccccc1 |
CHEMBL266508 | null | MOL | Small molecule | null | null | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](C)C(=O)O)cc1 |
CHEMBL6788 | null | MOL | Small molecule | null | null | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC)C(=O)O)cc1 |
CHEMBL6789 | null | MOL | Small molecule | null | null | CCCCNC(=O)CC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 |
CHEMBL266684 | null | MOL | Small molecule | null | null | CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(I)cn3)cccc12 |
CHEMBL6485 | null | MOL | Small molecule | null | null | CCC(c1ccc(O)c(Br)c1)C(CC)c1ccc(O)c(Br)c1 |
CHEMBL266685 | null | MOL | Small molecule | null | null | C/N=C(/NC#N)NC1c2cnccc2OC(C)(C)[C@H]1O |
CHEMBL6744 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1 |
CHEMBL268340 | null | MOL | Small molecule | null | null | CC12CCC(O)CC1CCC1C2CCC2(C)[C@@H](C3=CC(=O)OC3)C(OC=O)CC12O |
CHEMBL266927 | null | MOL | Small molecule | null | null | COc1cc2nc(N3CCC(C(N)=O)CC3)nc(N)c2cc1OC |
CHEMBL6617 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCN(C)C)cc1)c1ccccc1 |
CHEMBL267035 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCN2CCCC2)cc1)c1ccccc1 |
CHEMBL6425 | null | MOL | Small molecule | null | null | C/N=C(\NC1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)NS(N)(=O)=O |
CHEMBL6436 | null | MOL | Small molecule | null | null | C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c(F)c1 |
CHEMBL6410 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCN2CCCC2)cc1)c1ccccc1 |
CHEMBL6411 | null | MOL | Small molecule | null | null | CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Br)cn3)cccc12 |
CHEMBL267833 | null | MOL | Small molecule | null | null | O=C1Nc2ccc(I)cc2C12OCCO2 |
CHEMBL267834 | null | MOL | Small molecule | null | null | O=C1Nc2cc(Cl)ccc2C12OCCO2 |
CHEMBL6382 | null | MOL | Small molecule | null | null | Cc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 |
CHEMBL414200 | null | MOL | Small molecule | null | null | CN(C)c1cccc2c(S(=O)(=O)Nc3cccnn3)cccc12 |
CHEMBL405 | 4 | MOL | Small molecule | 1,955 | null | CC(N)Cc1ccccc1 |
CHEMBL269303 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCN2CCCC2)cc1)c1ccccc1 |
CHEMBL266039 | null | MOL | Small molecule | null | null | c1ccc(CCN2CCN3CC(c4ccccc4)c4ccccc4C3C2)cc1 |
CHEMBL267705 | null | MOL | Small molecule | null | null | CCN(CC)C(=O)C1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 |
CHEMBL6431 | null | MOL | Small molecule | null | null | COc1cc2nc(N3CCC(C(=O)NCCO)CC3)nc(N)c2cc1OC |
CHEMBL6432 | null | MOL | Small molecule | null | null | Cc1c(C)c2c(c(C)c1O)CCC(C)(CN(C)CCOc1ccc(CC3SC(=O)NC3=O)cc1)O2 |
CHEMBL6628 | null | MOL | Small molecule | null | null | O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F |
CHEMBL6533 | null | MOL | Small molecule | null | null | C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+] |
CHEMBL6579 | null | MOL | Small molecule | null | null | CC1OC(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)[C@@H](C5=CC(=O)OC5)C(O)CC43O)C2)C(O)C1O |
CHEMBL6638 | null | MOL | Small molecule | null | null | CCCCCCN1CCN2CC(c3ccccc3)c3ccccc3C2C1 |
CHEMBL266317 | null | MOL | Small molecule | null | null | COc1cc2nc(N3CCC(C(=O)NCCOc4ccccc4)CC3)nc(N)c2cc1OC |
CHEMBL267832 | null | MOL | Small molecule | null | null | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1 |
CHEMBL6622 | 4 | MOL | Small molecule | 1,986 | 1,966 | O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] |
CHEMBL6469 | null | MOL | Small molecule | null | null | C[C@]1(/C=C\C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+] |
CHEMBL269471 | null | MOL | Small molecule | null | null | C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+] |
CHEMBL6677 | null | MOL | Small molecule | null | null | CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)[C@@H]1O |
CHEMBL6730 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 |
CHEMBL6663 | null | MOL | Small molecule | null | null | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1 |
CHEMBL268627 | null | MOL | Small molecule | null | null | CCNC(=O)C1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 |
CHEMBL6596 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCCN(C)C)cc1)c1ccccc1 |
CHEMBL6527 | null | MOL | Small molecule | null | null | CC(C)(C)/N=C(/NC#N)NC1c2cc(C#N)ccc2OC(C)(C)[C@H]1O |
CHEMBL6785 | null | MOL | Small molecule | null | null | CCN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3OC)cccc12 |
CHEMBL267426 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCN(C)C)cc1)c1ccccc1 |
CHEMBL6649 | null | MOL | Small molecule | null | null | CNCC1NCC(c2ccccc2)c2ccccc21 |
CHEMBL266509 | null | MOL | Small molecule | null | null | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(N)=O)C(=O)O)cc1 |
CHEMBL6718 | null | MOL | Small molecule | null | null | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCN(C)C)cc1)c1ccccc1 |
CHEMBL263079 | null | MOL | Small molecule | null | null | CCNc1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3OC)cccc12 |
CHEMBL6437 | 4 | MOL | Small molecule | null | 1,968 | CN1CCN2c3ccccc3Cc3ccccc3C2C1 |
CHEMBL6511 | null | MOL | Small molecule | null | null | Cc1c(C)c2c(c(C)c1O)CCC(C)(CNCCOc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2 |
CHEMBL6528 | null | MOL | Small molecule | null | null | CN(C)CC1c2ccccc2C(c2ccccc2)CN1C |
CHEMBL451551 | null | MOL | Small molecule | null | null | CC12CCC(OC=O)CC1CCC1C2CCC2(C)[C@@H](C3=CC(=O)OC3)C(OC=O)CC12O |
CHEMBL6678 | null | MOL | Small molecule | null | null | CO/N=C/[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+] |
CHEMBL6775 | null | MOL | Small molecule | null | null | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1 |
CHEMBL6471 | null | MOL | Small molecule | null | null | Cc1c(C)c2c(c(C)c1O)CCC(C)(CN(C)CCOc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2 |
CHEMBL6447 | null | MOL | Small molecule | null | null | COc1cc2nc(N3CCC(C(=O)NCC4CC4)CC3)nc(N)c2cc1OC |
CHEMBL6556 | null | MOL | Small molecule | null | null | CCCCNC(=O)C1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 |
CHEMBL266279 | null | MOL | Small molecule | null | null | CCCCNC(=O)C1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)C1 |
CHEMBL6443 | null | MOL | Small molecule | null | null | CN/C(=C\[N+](=O)[O-])NC1c2cc(C#N)ccc2OC(C)(C)[C@H]1O |