CRO-AP2
Target ID: CHEMBL2366080
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| 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 |  |
| IMATINIB | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | IC50: 40.0 nM |  |
| PYRIMETHAMINE | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | IC50: 2800.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 7.96 | 117 |  |
| [16*]c1ccc([16*])cc1 | 7.66 | 78 |  |
| [3*]O[3*] | 8.24 | 78 |  |
| [1*]C([6*])=O | 7.66 | 78 |  |
| [5*]N1CCN(C)CC1 | 7.98 | 78 |  |