SK-BR-3

Target ID: CHEMBL613834

Organism: Homo sapiens

Type: CELL-LINE

View on ChEMBL

Molecules

Name SMILES Bioactivity Structure
ERLOTINIB C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 IC50: 1450.0 nM
VORINOSTAT O=C(CCCCCCC(=O)Nc1ccccc1)NO Inhibition: 100.0 %
ALVOCIDIB CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 IC50: 330.0 nM
SUNITINIB CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C IC50: 80.0 nM
CANERTINIB C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1 IC50: 74.0 nM
CRIZOTINIB C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl IC50: 8.0 nM
IMATINIB Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 IC50: 40.0 nM
GEFITINIB COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 IC50: 515.0 nM
TOZASERTIB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 Ki: 0.6 nM
TAMOXIFEN CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 IC50: 6750.0 nM
PELITINIB CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C IC50: 83.0 nM
SORAFENIB CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 IC50: 12.0 nM
SARACATINIB CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1 IC50: 2.7 nM

Top Fragments

SMILES Avg pKi Count Structure
[5*]N[5*] 7.39 390
[3*]O[3*] 7.08 301
[1*]C([6*])=O 7.91 156
[4*]CC[4*] 6.78 145
[16*]c1ccc([16*])cc1 7.6 145