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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL539423
CHEMBL539423
Compound Name SPARSENTAN
ChEMBL Synonyms PS433540 | SPARSENTAN | RE-021
Max Phase 2
Trade Names
Molecular Formula C32H40N4O5S

Additional synonyms for CHEMBL539423 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(c(COCC)c3)c4ccccc4S(=O)(=O)Nc ...
Download SMILES
Standard InChI InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37 ...
Download InChI
Standard InChI Key WRFHGDPIDHPWIQ-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL539423

Molecule Features

CHEMBL539423 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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
Endothelin receptor ET-A antagonist Endothelin receptor ET-A Other Other PubMed
Type-1 angiotensin II receptor antagonist Type-1 angiotensin II receptor Other Other PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypertensionD006973EFO:0000537hypertension2ClinicalTrials
Glomerulosclerosis, Focal SegmentalD005923EFO:0004236focal segmental glomerulosclerosis2ClinicalTrials

Clinical Data

ClinicalTrials.gov SPARSENTAN
The Cochrane Collaboration SPARSENTAN

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 CHEMBL539423. 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
CHEMBL252 Endothelin receptor ET-A Homo sapiens 1.000
CHEMBL263 Type-1B angiotensin II receptor Rattus norvegicus 0.995
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 0.972
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.860
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.587
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.319
CHEMBL5514 Huntingtin Homo sapiens 0.280
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.272
CHEMBL2392 DNA polymerase beta Homo sapiens 0.268
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.231



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL227 Type-1 angiotensin II receptor Homo sapiens 1.000
CHEMBL252 Endothelin receptor ET-A Homo sapiens 1.000
CHEMBL263 Type-1B angiotensin II receptor Rattus norvegicus 0.899
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.759
CHEMBL4631 Endothelin receptor ET-B Rattus norvegicus 0.704
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.547
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 0.401
CHEMBL5514 Huntingtin Homo sapiens 0.357
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.298

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
592.8 592.2719 6.54 12 114.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 2 9 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.06 .95 5.5 4.98 3 42 0.26

Structural Alerts

There are 1 structural alerts for CHEMBL539423. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WRFHGDPIDHPWIQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL539423



BindingDB 50175523
DrugBank DB12548
eMolecules 30173719
FDA SRS 9242RO5URM
Guide to Pharmacology 8448
IBM Patent System 1E55B1EE69A73F1D3FD9D9457A9E532B
MolPort MolPort-046-418-341
Nikkaji J2.228.316B
PubChem 10257882
PubChem: Thomson Pharma 15261283
SureChEMBL SCHEMBL535109

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