Molecule Details
| InChIKey | KQKPFRSPSRPDEB-UHFFFAOYSA-N |
|---|---|
| Compound Name | Sumatriptan |
| Canonical SMILES | CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 9 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.23 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00669 |
|---|---|
| Drug Name | Sumatriptan |
| CAS Number | 103628-46-2 |
| Groups | approved investigational |
| ATC Codes | N02CC01 G01AE10 N02CC51 |
| Description | Sumatriptan is a serotonin receptor agonist commonly used to treat migraines and sometimes cluster headaches.[L6793,L6796,L6799,L6805,L6808,L6811] Sumatriptan is the first of the triptans and was made available in Europe in 1991 to treat migraines.[A179761] Sumatriptan was granted FDA approval on 28... |
Categories: Agents that produce hypertension Amides Amines Analgesics Antidepressive Agents Antimigraine Preparations BCRP/ABCG2 Substrates Biogenic Amines Biogenic Monoamines Cardiovascular Agents Central Nervous System Depressants Drugs that are Mainly Renally Excreted Genito Urinary System and Sex Hormones Heterocyclic Compounds, Fused-Ring Indoles Monoamine Oxidase A Substrates Nervous System Neurotransmitter Agents OATP1B1/SLCO1B1 Substrates P-glycoprotein substrates Selective Serotonin 5-HT1 Receptor Agonists Selective Serotonin Agonists Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome Serotonin 1b Receptor Agonists Serotonin 1d Receptor Agonists Serotonin 5-HT1 Receptor Agonists Serotonin Agents Serotonin Modulators Serotonin Receptor Agonists Serotonin-1b and Serotonin-1d Receptor Agonist Sulfonamides Sulfones Sulfur Compounds Triptans Tryptamines Vasoconstrictor Agents
Cross-references: BindingDB: 50005835 ChEBI: 10650 CHEMBL128 ChemSpider: 5165 Drugs Product Database (DPD): 11323 Guide to Pharmacology: 119 IUPHAR: 119 C07319 D00451 PharmGKB: PA451566 PubChem:5358 PubChem:46506520 RxCUI: 37418 Therapeutic Targets Database: DNC001649 Wikipedia: Sumatriptan ZINC: ZINC000000014360
Target Activities (9)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P28221 | HTR1D | Homo sapiens | Human | PF00001 | 8.2 | Ki | ChEMBL;BindingDB |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 8.1 | IC50 | ChEMBL;BindingDB |
| P46098 | HTR3A | Homo sapiens | Human | PF02931 PF02932 | 8.0 | IC50 | ChEMBL;BindingDB |
| P28222 | HTR1B | Homo sapiens | Human | PF00001 | 8.0 | Ki | ChEMBL;BindingDB |
| P30939 | HTR1F | Homo sapiens | Human | PF00001 | 7.6 | Ki | ChEMBL;BindingDB |
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL;BindingDB |
| P08908 | HTR1A | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL;BindingDB |
| P47898 | HTR5A | Homo sapiens | Human | PF00001 | 6.3 | IC50 | ChEMBL;BindingDB |
| P34969 | HTR7 | Homo sapiens | Human | PF00001 | 6.0 | Ki | ChEMBL;BindingDB |
DrugBank Target Actions (9)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P21397 | MAOA | Amine oxidase [flavin-containing] A | substrate | enzymes |
| P08908 | HTR1A | 5-hydroxytryptamine receptor 1A | agonist | targets |
| P28221 | HTR1D | 5-hydroxytryptamine receptor 1D | agonist | targets |
| P28222 | HTR1B | 5-hydroxytryptamine receptor 1B | agonist | targets |
| P30939 | HTR1F | 5-hydroxytryptamine receptor 1F | agonist | targets |
| P46721 | P46721 | Solute carrier organic anion transporter family member 1A2 | inducer | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | substrate | transporters |