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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1069
CHEMBL1069
Compound Name VALSARTAN
ChEMBL Synonyms CGP 48933 | DIOVAN | VALSARTAN | Exforge
Max Phase 4 (Approved)
Trade Names VALSARTAN | DIOVAN | Exforge
Molecular Formula C24H29N5O3

Additional synonyms for CHEMBL1069 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nnn[nH]3)[C@@H](C(C)C)C(=O)O
Standard InChI InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15 ...
Download InChI
Standard InChI Key ACWBQPMHZXGDFX-QFIPXVFZSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • 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


CHEMBL1069

Molecule Features

CHEMBL1069 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer 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
Atrial FibrillationD001281EFO:0000275atrial fibrillation3ClinicalTrials
Nephritis, HereditaryD009394Orphanet:63Alport syndrome2ClinicalTrials
Cardiomyopathy, HypertrophicD002312EFO:0000538hypertrophic cardiomyopathy2ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus3ClinicalTrials
Essential HypertensionD000075222EFO:1002032primary hypertension3ClinicalTrials
Heart FailureD006333EFO:0003144heart failure4ClinicalTrials
DailyMed
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Myocardial InfarctionD009203EFO:0000612myocardial infarction4ClinicalTrials
DailyMed
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Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
HypertensionD006973EFO:0000537hypertension4ClinicalTrials
DailyMed
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Heart FailureD006333EFO:0000373congestive heart failure4DailyMed
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Diabetes MellitusD003920EFO:0000400diabetes mellitus3ClinicalTrials
Renal Insufficiency, ChronicD051436EFO:0003884chronic kidney disease2ClinicalTrials
Ventricular Dysfunction, LeftD0184874DailyMed
DailyMed
DailyMed
DailyMed
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Clinical Data

ClinicalTrials.gov VALSARTAN
The Cochrane Collaboration VALSARTAN

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 CHEMBL1069. 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
CHEMBL3948 Angiotensin II type 1a (AT-1a) receptor Oryctolagus cuniculus 1.000
CHEMBL329 Type-1A angiotensin II receptor Rattus norvegicus 1.000
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 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 0.986
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 0.973
CHEMBL3638356 Membrane metallo-endopeptidase-like 1 Homo sapiens 0.744
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 0.685
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.326



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL227 Type-1 angiotensin II receptor Homo sapiens 1.000
CHEMBL3948 Angiotensin II type 1a (AT-1a) receptor Oryctolagus cuniculus 1.000
CHEMBL329 Type-1A angiotensin II receptor Rattus norvegicus 1.000
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 1.000
CHEMBL263 Type-1B angiotensin II receptor Rattus norvegicus 1.000
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 1.000
CHEMBL3721 Cytochrome P450 2C8 Homo sapiens 0.999
CHEMBL1671613 Type-1 angiotensin II receptor Cavia porcellus 0.976
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 0.949
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.793
CHEMBL3638356 Membrane metallo-endopeptidase-like 1 Homo sapiens 0.657
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 0.609
CHEMBL4016 Glutamate receptor ionotropic, AMPA 2 Homo sapiens 0.499

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
435.5 435.227 4.16 10 112.07 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.56 .6 4.02 -.71 3 32 0.49

Structural Alerts

There are 1 structural alerts for CHEMBL1069. 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
C09CA03 - valsartan

ChemSpider ChemSpider:ACWBQPMHZXGDFX-QFIPXVFZSA-N
DailyMed valsartan
PubChem SID: 26719825
Wikipedia Valsartan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1069



BindingDB 50049186
Brenda 160184
ChEBI 9927
ChemicalBook CB6182539
DrugBank DB00177
DrugCentral 2806
eMolecules 32278148 2724803 33507560 1989469
FDA SRS 80M03YXJ7I
Guide to Pharmacology 3937 593
Human Metabolome Database HMDB0014323
IBM Patent System C87DC5C3A775787A8EF58A2DA71251C5 EC973701C8F283D32C4D5A97CF6943FE
LINCS LSM-2993
Mcule MCULE-8348485974 MCULE-6728882368
MolPort MolPort-003-666-608 MolPort-002-507-854
NIH Clinical Collection SAM001246581
Nikkaji J550.722G
PharmGKB PA451848
PubChem 60846
PubChem: Drugs of the Future 123055291
PubChem: Thomson Pharma 99228303 14856825 14881173
Selleck Valsartan(Diovan)
SureChEMBL SCHEMBL2542
ZINC ZINC000003875259

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