MOLT-4
Target ID: CHEMBL614177
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 |  |
| FLOXURIDINE | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F | IC50: 2.0 nM |  |
| DUVOGLUSTAT | OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O | IC50: 91900.0 nM |  |
| MIGLUSTAT | CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | IC50: 2100.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [8*]CO | 5.21 | 86 |  |
| C1CCNCC1 | 4.86 | 78 |  |
| c1ccc(NCc2cnc3ncncc3n2)cc1 | 8.21 | 39 |  |
| [5*]N[5*] | 8.21 | 39 |  |
| [4*]C[8*] | 8.21 | 39 |  |