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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL331378
CHEMBL331378
Compound Name ZOFENOPRIL
ChEMBL Synonyms ZOPRACE | ZOFENOPRIL | SO 26991 | ZOFENOPRIL CALCIUM
Max Phase 0
Trade Names
Molecular Formula C22H23NO4S2

Additional synonyms for CHEMBL331378 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CSC(=O)c1ccccc1)C(=O)N2C[C@H](C[C@H]2C(=O)O)Sc3ccccc3
Standard InChI InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24 ...
Download InChI
Standard InChI Key IAIDUHCBNLFXEF-MNEFBYGVSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL331378

Molecule Features

CHEMBL331378 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC

Clinical Data

ClinicalTrials.gov ZOFENOPRIL
The Cochrane Collaboration ZOFENOPRIL

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 CHEMBL331378. 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
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 0.961
CHEMBL5786 Leukotriene A-4 hydrolase Cavia porcellus 0.930
CHEMBL4675 Tripeptidyl aminopeptidase Rattus norvegicus 0.640
CHEMBL4471 Thrombin Bos taurus 0.416



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL5786 Leukotriene A-4 hydrolase Cavia porcellus 0.993
CHEMBL3369 Neprilysin Rattus norvegicus 0.863
CHEMBL4675 Tripeptidyl aminopeptidase Rattus norvegicus 0.729
CHEMBL5335 Baculoviral IAP repeat-containing protein 3 Homo sapiens 0.262
CHEMBL2407 Elastase 2A Sus scrofa 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
429.6 429.1069 4.04 7 74.68 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.29 - 5.62 2.03 2 29 0.72

Structural Alerts

There are 4 structural alerts for CHEMBL331378. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C09 - AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
C09A - ACE INHIBITORS, PLAIN
C09AA - ACE inhibitors, plain
C09AA15 - zofenopril

ChemSpider ChemSpider:IAIDUHCBNLFXEF-MNEFBYGVSA-N
PubChem SID: 50112709
Wikipedia Zofenopril

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL331378



ACToR 81872-10-8
BindingDB 50084629
Brenda 159767
ChEBI 78539
DrugBank DB13166
DrugCentral 2866
eMolecules 10447175
EPA CompTox Dashboard DTXSID0046640
FDA SRS 290ZY759PI
Guide to Pharmacology 6462
IBM Patent System AB095EDC12772964E115091EC94CE3A7
LINCS LSM-45492
MolPort MolPort-020-001-489
Nikkaji J23.314E
PubChem 92400
PubChem: Thomson Pharma 14905319
SureChEMBL SCHEMBL37298
ZINC ZINC000003775162

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