Molecule Details
| InChIKey | WVVSZNPYNCNODU-XTQGRXLLSA-N |
|---|---|
| Compound Name | Ergometrine |
| Canonical SMILES | C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 8 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.47 |
| Source | ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB01253 |
|---|---|
| Drug Name | Ergometrine |
| CAS Number | 60-79-7 |
| Groups | approved investigational |
| ATC Codes | G02AB03 |
| Description | An ergot alkaloid with uterine and vascular smooth muscle contractile properties. |
Categories: Adrenergic Agonists Adrenergic alpha-1 Receptor Agonists Adrenergic alpha-Agonists Agents producing tachycardia Agents that produce hypertension Alkaloids Antidepressive Agents Central Nervous System Depressants Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Ergolines Ergot Alkaloids and Derivatives Genito Urinary System and Sex Hormones Heterocyclic Compounds, Fused-Ring P-glycoprotein inhibitors Reproductive Control Agents Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome Serotonin Agents Serotonin Modulators Uterotonic agents
Cross-references: BindingDB: 50390991 ChEBI: 4822 CHEMBL119443 ChemSpider: 391970 Drugs Product Database (DPD): 9366 C07543 D07905 PharmGKB: PA449487 PubChem:443884 PubChem:46506922 RxCUI: 4021 Therapeutic Targets Database: DAP000227 Wikipedia: Ergonovine ZINC: ZINC000053174604
Target Activities (8)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 8.9 | IC50 | ChEMBL |
| P50406 | HTR6 | Homo sapiens | Human | PF00001 | 8.7 | IC50 | ChEMBL |
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 8.5 | IC50 | ChEMBL |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 7.8 | IC50 | ChEMBL |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 6.7 | IC50 | ChEMBL |
| P14416 | DRD2 | Homo sapiens | Human | PF00001 | 6.5 | IC50 | ChEMBL |
| P35462 | DRD3 | Homo sapiens | Human | PF00001 | 6.5 | IC50 | ChEMBL |
| P08913 | ADRA2A | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL |