Molecule Details
| InChIKey | UNBRKDKAWYKMIV-QWQRMKEZSA-N |
|---|---|
| Compound Name | Methylergometrine |
| Canonical SMILES | CC[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) | 12 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.36 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00353 |
|---|---|
| Drug Name | Methylergometrine |
| CAS Number | 113-42-8 |
| Groups | approved investigational |
| ATC Codes | G02AC01 G02AB01 |
| Description | A homolog of ergonovine containing one more CH2 group. (Merck Index, 11th ed) |
Categories: Agents that produce hypertension Alkaloids Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strength unknown) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Dopamine Antagonists Ergolines Ergonovine Ergot Alkaloids and Derivatives Genito Urinary System and Sex Hormones Heterocyclic Compounds, Fused-Ring Reproductive Control Agents Uterotonic agents
Cross-references: BindingDB: 50330860 ChEBI: 92607 CHEMBL1201356 ChemSpider: 7933 D00680 PDB: H8D PharmGKB: PA450461 PubChem:8226 PubChem:46507746 RxCUI: 6883 Therapeutic Targets Database: DAP000978 Wikipedia: Methylergometrine ZINC: ZINC000095619105
Target Activities (12)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 9.1 | Ki | ChEMBL;BindingDB |
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 8.9 | IC50 | ChEMBL |
| P50406 | HTR6 | Homo sapiens | Human | PF00001 | 8.8 | IC50 | ChEMBL |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 8.0 | IC50 | ChEMBL |
| P30939 | HTR1F | Homo sapiens | Human | PF00001 | 7.5 | Ki | BindingDB |
| P28566 | HTR1E | Homo sapiens | Human | PF00001 | 7.0 | Ki | BindingDB |
| P35462 | DRD3 | Homo sapiens | Human | PF00001 | 7.0 | IC50 | ChEMBL |
| P10635 | CYP2D6 | Homo sapiens | Human | PF00067 | 6.7 | IC50 | ChEMBL |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 6.5 | IC50 | ChEMBL |
| P14416 | DRD2 | Homo sapiens | Human | PF00001 | 6.3 | IC50 | ChEMBL |
| P21728 | DRD1 | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |
| P08913 | ADRA2A | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL |