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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1743263
CHEMBL1743263
Compound Name DIHYDROERGOCRYPTINE
ChEMBL Synonyms Alpha-Dihydroergocriptine | DIHYDROERGOCRYPTINE MESYLATE
Max Phase 0
Trade Names
Molecular Formula C32H43N5O5

Additional synonyms for CHEMBL1743263 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH] ...
Download SMILES
Standard InChI InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32( ...
Download InChI
Standard InChI Key PBUNVLRHZGSROC-VTIMJTGVSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1743263

Molecule Features

CHEMBL1743263 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Parkinson DiseaseD010300EFO:0002508Parkinson's disease0ATC

Clinical Data

ClinicalTrials.gov DIHYDROERGOCRYPTINE
The Cochrane Collaboration DIHYDROERGOCRYPTINE

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 CHEMBL1743263. 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
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.991

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.986
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.915

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
577.7 577.3264 2.52 5 118.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 1 10 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.62 7.22 6.37 6.15 2 42 0.5

Structural Alerts

There are no structural alerts for CHEMBL1743263

Compound Cross References

ATC N - NERVOUS SYSTEM
N04 - ANTI-PARKINSON DRUGS
N04B - DOPAMINERGIC AGENTS
N04BC - Dopamine agonists
N04BC03 - dihydroergocryptine mesylate

ChemSpider ChemSpider:PBUNVLRHZGSROC-VTIMJTGVSA-N
PubChem SID: 144206629

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1743263



BindingDB 50390994
ChEBI 59919
DrugBank DB11274
DrugCentral 4420
EPA CompTox Dashboard DTXSID5048689
FDA SRS 202229IR8Y
IBM Patent System 233B344114EDF9758CF580BD2007EAEC
Metabolights MTBLC59919
Nikkaji J2.292F
PubChem 114948
PubChem: Thomson Pharma 15260979
SureChEMBL SCHEMBL233373
ZINC ZINC000003929793

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