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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1016
CHEMBL1016
Compound Name CANDESARTAN
ChEMBL Synonyms Candesartan | CV-11974
Max Phase 3
Trade Names
Molecular Formula C24H20N6O3

Additional synonyms for CHEMBL1016 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5
Standard InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20 ...
Download InChI
Standard InChI Key HTQMVQVXFRQIKW-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • DrugMatrix
  • 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


CHEMBL1016

Molecule Features

CHEMBL1016 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Amphetamine-Related DisordersD019969EFO:0004701metamphetamine dependence1ClinicalTrials
Barrett EsophagusD001471EFO:0000280Barrett's esophagus0ClinicalTrials
HypertensionD006973EFO:0000537hypertension3ClinicalTrials
Cardiomyopathy, HypertrophicD002312EFO:0000538hypertrophic cardiomyopathy2ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence2ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection2ClinicalTrials
Migraine with AuraD020325EFO:0005295migraine with aura2ClinicalTrials
Aortic Valve StenosisD001024EFO:0000266aortic stenosis3ClinicalTrials
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus3ClinicalTrials
Cognitive DysfunctionD060825HP:0100543cognitive impairment2ClinicalTrials
Essential HypertensionD000075222EFO:1002032primary hypertension3ClinicalTrials
Heart FailureD006333EFO:0003144heart failure3ClinicalTrials
Migraine without AuraD020326EFO:0005296migraine without aura2ClinicalTrials
Atrial FibrillationD001281EFO:0000275atrial fibrillation3ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus3ClinicalTrials
Hepatitis, AlcoholicD006519EFO:1001345Hepatitis, Alcoholic1ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease3ATC
Heart DiseasesD006331EFO:0003777heart disease3ClinicalTrials
Heart FailureD006333EFO:0000373congestive heart failure3ClinicalTrials

Clinical Data

ClinicalTrials.gov CANDESARTAN
The Cochrane Collaboration CANDESARTAN

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 CHEMBL1016. 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
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 1.000
CHEMBL3948 Angiotensin II type 1a (AT-1a) receptor Oryctolagus cuniculus 1.000
CHEMBL329 Type-1A angiotensin II receptor Rattus norvegicus 1.000
CHEMBL263 Type-1B angiotensin II receptor Rattus norvegicus 1.000
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 1.000
CHEMBL1671613 Type-1 angiotensin II receptor Cavia porcellus 1.000
CHEMBL2083 Fatty acid binding protein adipocyte Homo sapiens 0.999
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.879



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL227 Type-1 angiotensin II receptor Homo sapiens 1.000
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 1.000
CHEMBL3948 Angiotensin II type 1a (AT-1a) receptor Oryctolagus cuniculus 1.000
CHEMBL329 Type-1A angiotensin II receptor Rattus norvegicus 1.000
CHEMBL263 Type-1B angiotensin II receptor Rattus norvegicus 1.000
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 1.000
CHEMBL1671613 Type-1 angiotensin II receptor Cavia porcellus 1.000
CHEMBL2083 Fatty acid binding protein adipocyte Homo sapiens 0.998
CHEMBL3721 Cytochrome P450 2C8 Homo sapiens 0.987
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.979
CHEMBL3785 Hydroxycarboxylic acid receptor 2 Homo sapiens 0.515
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 0.254

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
440.5 440.1597 4.03 7 118.81 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.06 5.6 4.65 .54 5 33 0.39

Structural Alerts

There are no structural alerts for CHEMBL1016

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
C09CA06 - candesartan

ChemSpider ChemSpider:HTQMVQVXFRQIKW-UHFFFAOYSA-N
PubChem SID: 144206031 SID: 170466386 SID: 50112728
Wikipedia Candesartan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1016



ACToR 139481-59-7
Atlas candesartan
BindingDB 50240609
Brenda 148967
ChEBI 3347
ChemicalBook CB0209324
DrugBank DB13919
eMolecules 32278092 901501
EPA CompTox Dashboard DTXSID0022725
FDA SRS S8Q36MD2XX
Guide to Pharmacology 6907 587
Human Metabolome Database HMDB0014934
IBM Patent System A7665AADA88436435BDD834DB598C579
LINCS LSM-5903
MolPort MolPort-003-845-570 MolPort-005-943-739
Nikkaji J540.291C
PharmGKB PA448765
PubChem 2541
PubChem: Thomson Pharma 81080491 14930481
Selleck Candesartan(Atacand)
SureChEMBL SCHEMBL3938
ZINC ZINC000003782818

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