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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL813
CHEMBL813
Compound Name EPROSARTAN
ChEMBL Synonyms SK&F 108566-J | EPROSARTAN MESYLATE | EPROSARTAN | SK-108566 | TEVETEN | SK&F 108566 | SK&F-108566-J
Max Phase 4 (Approved)
Trade Names EPROSARTAN MESYLATE | TEVETEN
Molecular Formula C23H24N2O4S

Additional synonyms for CHEMBL813 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1ncc(\C=C(/Cc2cccs2)\C(=O)O)n1Cc3ccc(cc3)C(=O)O
Standard InChI InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13- ...
Download InChI
Standard InChI Key OROAFUQRIXKEMV-LDADJPATSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL813

Molecule Features

CHEMBL813 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Type-1 angiotensin II receptor antagonist Type-1 angiotensin II receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
Essential HypertensionD000075222EFO:1002032primary hypertension3ClinicalTrials
ClinicalTrials
Kidney DiseasesD007674EFO:0003086kidney disease1ClinicalTrials

Clinical Data

ClinicalTrials.gov EPROSARTAN
The Cochrane Collaboration EPROSARTAN

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 CHEMBL813. 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
CHEMBL227 Type-1 angiotensin II receptor Homo sapiens 1.000
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 1.000
CHEMBL263 Type-1B angiotensin II receptor Rattus norvegicus 1.000
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 0.995
CHEMBL329 Type-1A angiotensin II receptor Rattus norvegicus 0.979
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 0.436



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL227 Type-1 angiotensin II receptor Homo sapiens 1.000
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 1.000
CHEMBL263 Type-1B angiotensin II receptor Rattus norvegicus 1.000
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 0.981
CHEMBL329 Type-1A angiotensin II receptor Rattus norvegicus 0.825
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.760
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 0.704

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
424.5 424.1457 4.74 10 92.42 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.63 8.31 2.96 -.63 3 30 0.46

Structural Alerts

There are 4 structural alerts for CHEMBL813. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C09 - AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
C09C - ANGIOTENSIN II ANTAGONISTS, PLAIN
C09CA - Angiotensin II antagonists, plain
C09CA02 - eprosartan

ChemSpider ChemSpider:OROAFUQRIXKEMV-LDADJPATSA-N
DailyMed eprosartan mesylate
Wikipedia Eprosartan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL813



ACToR 133040-01-4
BindingDB 50011977
ChEBI 4814
ChemicalBook CB0135346
DrugBank DB00876
DrugCentral 1037
EPA CompTox Dashboard DTXSID0022989
FDA SRS 2KH13Z0S0Y
Guide to Pharmacology 588 3940
Human Metabolome Database HMDB0015014
LINCS LSM-43101
Mcule MCULE-1909746156
Nikkaji J380.264G J553.931E
PubChem 5281037
PubChem: Thomson Pharma 14929623
SureChEMBL SCHEMBL4025
ZINC ZINC000029319828

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