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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL207413
CHEMBL207413
Compound Name ACETOXOLONE
ChEMBL Synonyms ACETOXOLONE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C32H48O5

Additional synonyms for CHEMBL207413 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C4[C@ ...
Download SMILES
Standard InChI InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-1 ...
Download InChI
Standard InChI Key FTQDJVZNPJRVPG-XWEVEMRCSA-N

Sources

  • Manually Added Drugs
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL207413

Molecule Features

CHEMBL207413 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov ACETOXOLONE
The Cochrane Collaboration ACETOXOLONE

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 CHEMBL207413. 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
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.994
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.989
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.987
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.657
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.415
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.291



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL2283 Carbonic anhydrase II Bos taurus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3807 T-cell protein-tyrosine phosphatase Homo sapiens 1.000
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 1.000
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 1.000
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 1.000
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 1.000
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.988
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.970
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.840
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.644
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.425
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.414
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.316
CHEMBL5620 Proteasome subunit beta type-8 Homo sapiens 0.234

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
512.7 512.3502 6.04 3 80.67 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 2 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.71 - 6.46 3.81 0 37 0.47

Structural Alerts

There are 3 structural alerts for CHEMBL207413. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02B - DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02BX - Other drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD)
A02BX09 - acetoxolone

ChemSpider ChemSpider:FTQDJVZNPJRVPG-XWEVEMRCSA-N
Wikipedia Acetoxolone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL207413



ACToR 6277-14-1
BindingDB 50188385
Brenda 27957
ChEBI 81306
DrugCentral 62
FDA SRS CWW961Q19K
IBM Patent System F890DE3DE52EC857F75392BD58490DEB
KEGG Ligand C17734
Nikkaji J211.515H
PubChem 94320
PubChem: Thomson Pharma 24728554
SureChEMBL SCHEMBL135617
ZINC ZINC000034169081

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