Panel CNS (Carcinoma cell lines)
Target ID: CHEMBL614459
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| SELICICLIB | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | IC50: 450.0 nM |  |
| SORAFENIB | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | IC50: 12.0 nM |  |
| GEFITINIB | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | IC50: 515.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 6.85 | 117 |  |
| [3*]O[3*] | 7.1 | 78 |  |
| [4*]C[8*] | 6.35 | 39 |  |
| c1ccc(CNc2ncnc3[nH]cnc23)cc1 | 6.35 | 39 |  |
| [8*]C(C)C | 6.35 | 39 |  |