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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL119443
CHEMBL119443
Compound Name ERGONOVINE
ChEMBL Synonyms ERGOTRATE MALEATE | ERGOTRATE | ERGONOVINE MALEATE | ERGOMETRINE | ERGOMETRINE MALEATE
Max Phase 4 (Approved)
Trade Names ERGOTRATE | ERGOTRATE MALEATE
Molecular Formula C19H23N3O2

Additional synonyms for CHEMBL119443 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Standard InChI InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16 ...
Download InChI
Standard InChI Key WVVSZNPYNCNODU-XTQGRXLLSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL119443

Molecule Features

CHEMBL119443 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HemorrhageD006470MP:0001914hemorrhage3ClinicalTrials

Clinical Data

ClinicalTrials.gov ERGONOVINE
The Cochrane Collaboration ERGONOVINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL119443. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5200 C-X-C chemokine receptor type 3 Mus musculus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL3426 Serotonin 5a (5-HT5a) receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL4441 C-X-C chemokine receptor type 3 Homo sapiens 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.999
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.968
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.840
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.799
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.610
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.431



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5200 C-X-C chemokine receptor type 3 Mus musculus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL2182 Serotonin 1e (5-HT1e) receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3426 Serotonin 5a (5-HT5a) receptor Homo sapiens 1.000
CHEMBL4441 C-X-C chemokine receptor type 3 Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.987
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.973
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.681
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.509
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.314
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.287

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
325.4 325.179 1.53 3 68.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.14 2.48 2.19 2 24 0.8

Structural Alerts

There are no structural alerts for CHEMBL119443

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G02 - OTHER GYNECOLOGICALS
G02A - UTEROTONICS
G02AB - Ergot alkaloids
G02AB03 - ergometrine

ChemSpider ChemSpider:WVVSZNPYNCNODU-XTQGRXLLSA-N
PubChem SID: 124882895 SID: 144205575 SID: 26754288
Wikipedia Ergometrine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL119443



ACToR 11002-48-5 60-79-7
BindingDB 50390991
ChEBI 4822
DrugBank DB01253
DrugCentral 1042
eMolecules 6855936
EPA CompTox Dashboard DTXSID8046323
FDA SRS WH41D8433D
Guide to Pharmacology 148
Human Metabolome Database HMDB0015383
IBM Patent System F01822633A0B385506D851FA0F1C44F6
KEGG Ligand C07543
Metabolights MTBLC4822
Nikkaji J4.806B
PharmGKB PA449487
PubChem 443884
PubChem: Thomson Pharma 15025041
SureChEMBL SCHEMBL78181
ZINC ZINC000053174604

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/WVVSZNPYNCNODU-XTQGRXLLSA-N spacer
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