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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6966
CHEMBL6966
Compound Name VERAPAMIL
ChEMBL Synonyms Isoptin sr | Calan | VERAPAMIL | CP-16,533-1 | Covera-hs | Verelan | COVERA | IPROVERATRIL | Verelan pm | VERAPAMIL HYDROCHLORIDE | CP-16533-1 | Isoptin | Tarka | Covera-HS | VERELAN | [11C]-Verapamil | CALAN | CALAN SR | ISOPTIN | D-365
Max Phase 4 (Approved)
Trade Names CALAN | CALAN SR | COVERA | Covera-hs | Verelan pm | ISOPTIN | Isoptin sr | VERELAN | Verapamil hydrochloride
Molecular Formula C27H38N2O4

Additional synonyms for CHEMBL6966 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Standard InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18- ...
Download InChI
Standard InChI Key SGTNSNPWRIOYBX-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Orange Book
  • Patent Bioactivity Data
  • 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


CHEMBL6966

Molecule Features

CHEMBL6966 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Voltage-gated L-type calcium channel blocker Voltage-gated L-type calcium channel FDA ISBN

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PAIND010146EFO:0003843PAIN2ClinicalTrials
OSTEOARTHRITIS, KNEED020370EFO:0004616OSTEOARTHRITIS, KNEE1ClinicalTrials
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE4ATC
ATC
DIABETES MELLITUS, TYPE 1D003922EFO:0001359TYPE I DIABETES MELLITUS2ClinicalTrials
EPILEPSYD004827EFO:0000474EPILEPSY2ClinicalTrials
ATRIAL FIBRILLATIOND001281EFO:0000275ATRIAL FIBRILLATION4ClinicalTrials
BIPOLAR DISORDERD001714EFO:0000289BIPOLAR DISORDER3ClinicalTrials
EPILEPSIES, MYOCLONICD004831Orphanet:33069DRAVET SYNDROME2ClinicalTrials

Clinical Data

ClinicalTrials.gov VERAPAMIL
The Cochrane Collaboration VERAPAMIL

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 CHEMBL6966. 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
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 1.000
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.996
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.996
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.631
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.318
CHEMBL240 HERG Homo sapiens 0.227



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.999
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.998
CHEMBL4497 NADH-ubiquinone oxidoreductase chain 1 Bos taurus 0.989
CHEMBL3004 Multidrug resistance-associated protein 1 Homo sapiens 0.983
CHEMBL3467 P-glycoprotein 1 Mus musculus 0.970
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.821
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.395

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
454.6 454.2832 5.53 13 63.95 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 1 6 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.97 4.02 2.46 2 33 0.4

Structural Alerts

There are 1 structural alerts for CHEMBL6966. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C08 - CALCIUM CHANNEL BLOCKERS
C08D - SELECTIVE CALCIUM CHANNEL BLOCKERS WITH DIRECT CARDIAC EFFECTS
C08DA - Phenylalkylamine derivatives
C08DA51 - verapamil, combinations

C - CARDIOVASCULAR SYSTEM
C08 - CALCIUM CHANNEL BLOCKERS
C08D - SELECTIVE CALCIUM CHANNEL BLOCKERS WITH DIRECT CARDIAC EFFECTS
C08DA - Phenylalkylamine derivatives
C08DA01 - verapamil

ChemSpider ChemSpider:SGTNSNPWRIOYBX-UHFFFAOYSA-N
DailyMed verapamil hydrochloride
PubChem SID: 104171262 SID: 124881789 SID: 124881790 SID: 124881792 SID: 124881795 SID: 144203851 SID: 170464904 SID: 174316170 SID: 26751825 SID: 50104518 SID: 50104519 SID: 50104520 SID: 90340771
Wikipedia Verapamil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6966



ACToR 56949-77-0 52-53-9
BindingDB 81939
ChEBI 77733
DrugBank DB00661
DrugCentral 2815
eMolecules 1934651
EPA CompTox Dashboard DTXSID9041152
Guide to Pharmacology 2406
Human Metabolome Database HMDB01850
IBM Patent System 4FD3228AD4EDCBF4B53E2FF2B391E864
KEGG Ligand C07188
LINCS LSM-1298
Mcule MCULE-3016077278
Nikkaji J4.132G J332.327G
PharmGKB PA451868
PubChem 2520
PubChem: Thomson Pharma 14784349
SureChEMBL SCHEMBL16742

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