R2
Target ID: CHEMBL614385
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 |  |
| PEMETREXED | Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 | IC50: 2300.0 nM |  |
| TRIMETREXATE | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | IC50: 42.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 7.07 | 117 |  |
| [4*]C[8*] | 7.79 | 78 |  |
| [16*]c1ccc([16*])cc1 | 6.92 | 78 |  |
| [4*][C@@H](CCC(=O)O)C(=O)O | 6.92 | 78 |  |
| [1*]C([6*])=O | 6.92 | 78 |  |