NCI/ADR-RES
Target ID: CHEMBL613829
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 |  |
| ANDROGRAPHOLIDE | C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O | IG50: 30.0 uM |  |
| TAMOXIFEN | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | IC50: 6750.0 nM |  |
| SELICICLIB | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | IC50: 450.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 7.28 | 78 |  |
| [4*]C[8*] | 7.28 | 78 |  |
| [16*]c1ccc([16*])cc1 | 6.94 | 67 |  |
| [16*]c1ccccc1 | 5.86 | 67 |  |
| [8*]CO | 8.7 | 47 |  |