Solute carrier family 22 member 1
Target ID: CHEMBL5685
Organism: Homo sapiens
Type: SINGLE PROTEIN
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 |  |
| FUROSEMIDE | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | Ki: 100000.0 nM |  |
| PAPAVERINE | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | Blood pressure: -23.0 mmHg |  |
| MELAGATRAN | N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1 | IC50: 4700.0 nM |  |
| GENTIAN VIOLET | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] | Lysis: 100.0 % |  |
| ERLOTINIB | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | IC50: 1450.0 nM |  |
| HISTAMINE | NCCc1c[nH]cn1 | KA: 2.0 uM |  |
| AMITRIPTYLINE | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | IC50: 61.0 nM |  |
| ATENOLOL | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | Pc: 1000000.0 cm s-1 |  |
| THEOPHYLLINE | Cn1c(=O)c2[nH]cnc2n(C)c1=O | ED50: 18.5 mg.kg-1 |  |
| ESMOLOL | COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 | Kd: 100.0 nM |  |
| CANDESARTAN | CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | T1/2: 9.0 hr |  |
| ACETAMINOPHEN | CC(=O)Nc1ccc(O)cc1 | Vdss: 0.95 L.kg-1 |  |
| AMPICILLIN | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | MIC: 5.0 ug.mL-1 |  |
| ACEBUTOLOL | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | LD50: 76.0 mg.kg-1 |  |
| BITHIONOL | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | Control current: 198.6 % |  |
| 2-METHOXYESTRADIOL | COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | GI50: 700.0 nM |  |
| 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 |  |
| SUNITINIB | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | IC50: 80.0 nM |  |
| AMILORIDE | N=C(N)NC(=O)c1nc(Cl)c(N)nc1N | Pc: 780000.0 cm s-1 |  |
| LEVODOPA | N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | IC50: 900000.0 nM |  |
| HYDROCHLOROTHIAZIDE | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | IC50: 181970085860998.25 nM |  |
| TRIMETHOPRIM | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | IC50: 12000.0 nM |  |
| ESTRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | IC50: 1.5 nM |  |
| IMATINIB | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | IC50: 40.0 nM |  |
| TAMOXIFEN | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | IC50: 6750.0 nM |  |
| PYRIMETHAMINE | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | IC50: 2800.0 nM |  |
| DIPYRIDAMOLE | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | IC50: 500.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 6.5 | 280 |  |
| [1*]C([6*])=O | 7.01 | 194 |  |
| [16*]c1ccc([16*])cc1 | 7.1 | 169 |  |
| [3*]OC | 5.75 | 160 |  |
| [4*]C[8*] | 6.47 | 141 |  |