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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL9194
CHEMBL9194
Compound Name ATRASENTAN
ChEMBL Synonyms ABT-627 | ATRASENTAN HYDROCHLORIDE | A-147627.1 | A-127722 | ATRASENTAN | ABBOT-147627
Max Phase 3
Trade Names
Molecular Formula C29H38N2O6

Additional synonyms for CHEMBL9194 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)cc2)C(=O)O) ...
Download SMILES
Standard InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23( ...
Download InChI
Standard InChI Key MOTJMGVDPWRKOC-QPVYNBJUSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL9194

Molecule Features

CHEMBL9194 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer 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 PubMed

Clinical Data

ClinicalTrials.gov ATRASENTAN
The Cochrane Collaboration ATRASENTAN

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 CHEMBL9194. 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
CHEMBL1785 Endothelin receptor ET-B Homo sapiens 1.000
CHEMBL252 Endothelin receptor ET-A Homo sapiens 1.000
CHEMBL3949 Endothelin receptor ET-B Sus scrofa 1.000
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.839
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.340
CHEMBL3478 Phosphodiesterase 5A Bos taurus 0.336



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1785 Endothelin receptor ET-B Homo sapiens 1.000
CHEMBL252 Endothelin receptor ET-A Homo sapiens 1.000
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 1.000
CHEMBL3949 Endothelin receptor ET-B Sus scrofa 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.462
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.230

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
510.6 510.273 1.7 12 88.54 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 1 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.49 6.9 5.15 2.16 2 37 0.47

Structural Alerts

There are 1 structural alerts for CHEMBL9194. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MOTJMGVDPWRKOC-QPVYNBJUSA-N
Wikipedia Atrasentan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL9194



ACToR 173937-91-2
BindingDB 50051007
ChEBI 135810
DrugCentral 3009
eMolecules 29917658
FDA SRS V6D7VK2215
Guide to Pharmacology 3487
IBM Patent System 81484B544AA4678B976EDC32465F0E3E
Nikkaji J739.356C
PubChem 159594
PubChem: Drugs of the Future 12014999
PubChem: Thomson Pharma 14909273 14811316
SureChEMBL SCHEMBL34654
ZINC ZINC000003812144

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