KB 3-1
Target ID: CHEMBL614590
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| BAICALEIN | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | Inhibition: 57.0 % |  |
| GEFITINIB | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | IC50: 515.0 nM |  |
| TRIMETREXATE | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | IC50: 42.0 nM |  |
| PIRITREXIM | COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | IC50: 31.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [3*]OC | 7.06 | 117 |  |
| [5*]N[5*] | 6.83 | 78 |  |
| [14*]c1cc(=O)c2c(O)c(O)c(O)cc2o1 | None | 39 |  |
| O=c1cc(-c2ccccc2)oc2ccccc12 | None | 39 |  |
| [16*]c1ccccc1 | None | 39 |  |