CCRF-CEM
Target ID: CHEMBL382
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 |  |
| ALVOCIDIB | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | IC50: 330.0 nM |  |
| FLOXURIDINE | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F | IC50: 2.0 nM |  |
| ADENOSINE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | Km: 42000.0 nM |  |
| AMINOPTERIN | Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 | Ki: 0.0037 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| c1ccc(NCc2cnc3ncncc3n2)cc1 | 9.82 | 78 |  |
| [5*]N[5*] | 9.82 | 78 |  |
| [4*]C[8*] | 9.82 | 78 |  |
| [16*]c1ccc([16*])cc1 | 9.82 | 78 |  |
| [4*][C@@H](CCC(=O)O)C(=O)O | 9.82 | 78 |  |