KP-N-RT-BM-1
Target ID: CHEMBL2366107
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| SARACATINIB | CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1 | IC50: 2.7 nM |  |
| CRIZOTINIB | C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | IC50: 8.0 nM |  |
| SUNITINIB | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | IC50: 80.0 nM |  |
| IMATINIB | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | IC50: 40.0 nM |  |
| TOZASERTIB | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 | Ki: 0.6 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 8.07 | 156 |  |
| [5*]N1CCN(C)CC1 | 8.4 | 117 |  |
| [1*]C([6*])=O | 7.91 | 117 |  |
| [3*]O[3*] | 8.33 | 78 |  |
| [4*]CC[4*] | 7.83 | 78 |  |