KB
Target ID: CHEMBL398
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 |  |
| EDATREXATE | CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | IC50: 0.63 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 |
|---|---|---|---|
| [5*]N[5*] | 8.26 | 117 |  |
| [4*]C[8*] | 7.79 | 78 |  |
| [16*]c1ccc([16*])cc1 | 8.7 | 78 |  |
| [4*][C@@H](CCC(=O)O)C(=O)O | 8.7 | 78 |  |
| [14*]c1cnc2nc(N)nc(N)c2n1 | 8.7 | 78 |  |