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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1008
CHEMBL1008
Compound Name BEPRIDIL
ChEMBL Synonyms CERM 1978 | BEPRIDIL HYDROCHLORIDE | Vascor | Bepadin | BEPADIN | BEPRIDIL | VASCOR
Max Phase 4 (Approved)
Trade Names VASCOR | BEPADIN
Molecular Formula C24H34N2O

Additional synonyms for CHEMBL1008 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3
Standard InChI InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-2 ...
Download InChI
Standard InChI Key UIEATEWHFDRYRU-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Orange Book
  • 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


CHEMBL1008

Molecule Features

CHEMBL1008 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Voltage-gated calcium channel blocker Voltage-gated calcium channel ISBN PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC

Clinical Data

ClinicalTrials.gov BEPRIDIL
The Cochrane Collaboration BEPRIDIL

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 CHEMBL1008. 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
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.987
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.987
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.948
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.917
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.626
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.420
CHEMBL5582 Hormone-sensitive lipase Rattus norvegicus 0.410
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.396
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.345
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.313
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.201



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1163116 Cholesteryl ester transfer protein Oryctolagus cuniculus 0.999
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.979
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.972
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.846
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.829
CHEMBL4779 Papain Carica papaya 0.777
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.738
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.499
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.458
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.353
CHEMBL3572 Cholesteryl ester transfer protein Homo sapiens 0.301
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.285
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.281
CHEMBL5582 Hormone-sensitive lipase Rattus norvegicus 0.219
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.201

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
366.6 366.2671 4.83 10 15.71 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.21 5.44 3.7 2 27 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL1008. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C08 - CALCIUM CHANNEL BLOCKERS
C08E - NON-SELECTIVE CALCIUM CHANNEL BLOCKERS
C08EA - Phenylalkylamine derivatives
C08EA02 - bepridil

ChemSpider ChemSpider:UIEATEWHFDRYRU-UHFFFAOYSA-N
PubChem SID: 104171114 SID: 124879417 SID: 124879419 SID: 144203640 SID: 170465240 SID: 26755663 SID: 26755664 SID: 50110980 SID: 90341574
Wikipedia Bepridil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1008



ACToR 64706-54-3
BindingDB 78577
Brenda 66183
ChEBI 3061
DrugBank DB01244
DrugCentral 342
EPA CompTox Dashboard DTXSID3022663
Guide to Pharmacology 2337
Human Metabolome Database HMDB0015374
IBM Patent System 98944D2FB17CD7C0FCE18C285C0D9C22
KEGG Ligand C06847
LINCS LSM-1898
Mcule MCULE-3001828285
Nikkaji J19.767J J558.970C
PharmGKB PA164754755
PubChem 2351
PubChem: Thomson Pharma 14755108
SureChEMBL SCHEMBL34412

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