Compound Detail
CHEMBL1201356
METHYLERGONOVINE 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL1201356 |
| Name | METHYLERGONOVINE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | UNBRKDKAWYKMIV-QWQRMKEZSA-N |
| Therapeutic | ✓ Yes |
13
Targets
27
Activities
3
Assay Types
3
PK Parameters
20
Publications
4
Known Names
Molecular Properties
339.4
MW (Da)
1.92
ALogP
3
HBA
3
HBD
68.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1946 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
ATC Classification
G02AB01
methylergometrine
Level 1: GENITO URINARY SYSTEM AND SEX HORMONES
Level 2: OTHER GYNECOLOGICALS
Activity Summary
IC50 13 meas. best 8.82
Ki 13 meas. best 9.14
EC50 1 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 9.1 | 9.06 | 0.8 | 2 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.93 | 8.93 | 1.2 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.63 | 8.63 | 2.3 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 8.59 | 8.59 | 2.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 7.67 | 7.67 | 21.4 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.24 | 7.24 | 57.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.56 | 6.56 | 276.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | IC50 | 6.34 | 6.34 | 461.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.27 | 6.27 | 539.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.22 | 6.22 | 596.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.08 | 6.08 | 829.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 5.97 | 5.97 | 1077.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 5.8 | 5.8 | 1590.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.71 | 5.71 | 1956.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.53 | 5.53 | 2934.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 40.0 | % | Homo sapiens |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| Vd | 2.4 | L.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22194678 | 10.1371/journal.pcbi.1002310 | Hepatotoxicity | 14 |
| 15646539 | 10.1016/s0399-8320(04)95062-2 | Unchecked | 11 |
| 15646539 | 10.1016/s0399-8320(04)95062-2 | NON-PROTEIN TARGET | 8 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 2B | 3 |
| 38516587 | 10.1039/d3md00677h | ADMET | 3 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-1A adrenergic receptor | 2 |
| 20958049 | 10.1021/jm100600y | 5-hydroxytryptamine receptor 2B | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Gamma-aminobutyric acid receptor subunit alpha-1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Cannabinoid receptor 1 | 2 |
| 26948801 | 10.1016/j.drudis.2016.02.015 | Homo sapiens | 2 |
| 23241029 | 10.1021/jm301302s | Multidrug and toxin extrusion protein 1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M2 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Glutamate receptor ionotropic, NMDA 1 | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Beta-1 adrenergic receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent dopamine transporter | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine