Sodium channel alpha subunits; brain (Types I, II, III)
Target ID: CHEMBL2096682
Organism: Homo sapiens
Type: PROTEIN FAMILY
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| ATROPINE | CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 | Ki: 0.45 nM |  |
| CAFFEINE | Cn1c(=O)c2c(ncn2C)n(C)c1=O | Vdss: 0.61 L.kg-1 |  |
| PAPAVERINE | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | Blood pressure: -23.0 mmHg |  |
| ROLIPRAM | COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1 | IC50: 1000.0 nM |  |
| AMITRIPTYLINE | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | IC50: 61.0 nM |  |
| DALFAMPRIDINE | Nc1ccncc1 | Ki: 2000000.0 nM |  |
| ANISINDIONE | COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 | Inhibition: 1.3 % |  |
| THEOPHYLLINE | Cn1c(=O)c2[nH]cnc2n(C)c1=O | ED50: 18.5 mg.kg-1 |  |
| DIETHYLSTILBESTROL | CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 | EC50: 9.0 nM |  |
| ESTRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | IC50: 1.5 nM |  |
| DIPYRIDAMOLE | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | IC50: 500.0 nM |  |
| FLUNARIZINE | Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 | IC50: 290.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [3*]OC | 6.0 | 93 |  |
| [16*]c1ccc([16*])c([16*])c1 | 6.0 | 78 |  |
| [16*]c1ccccc1 | 6.86 | 44 |  |
| [3*]O[3*] | 6.38 | 44 |  |
| O=c1[nH]c(=O)c2[nH]cnc2[nH]1 | None | 44 |  |