PC-3
Target ID: CHEMBL390
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| METHOTREXATE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | ID50: 6.2 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 |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 8.21 | 78 |  |
| c1ccc(NCc2cnc3ncncc3n2)cc1 | 8.21 | 39 |  |
| [4*]C[8*] | 8.21 | 39 |  |
| [5*]N([5*])C | 8.21 | 39 |  |
| [16*]c1ccc([16*])cc1 | 8.21 | 39 |  |