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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL41286
CHEMBL41286
Compound Name DIACEREIN
ChEMBL Synonyms FISIODAR | DIACEREIN
Max Phase 4 (Approved)
Trade Names FISIODAR
Molecular Formula C19H12O8

Additional synonyms for CHEMBL41286 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(=O)C)c3C(=O)c12)C(=O)O
Standard InChI InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(1 ...
Download InChI
Standard InChI Key TYNLGDBUJLVSMA-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL41286

Molecule Features

CHEMBL41286 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Epidermolysis Bullosa SimplexD016110Orphanet:304Epidermolysis bullosa simplex2ClinicalTrials
OsteoarthritisD010003EFO:0002506osteoarthritis3ClinicalTrials
Osteoarthritis, HipD015207EFO:1000786osteoarthritis, hip3ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus2ClinicalTrials
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis2ClinicalTrials

Clinical Data

ClinicalTrials.gov DIACEREIN
The Cochrane Collaboration DIACEREIN

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 CHEMBL41286. 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
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.598

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2980 Arachidonate 5-lipoxygenase Bos taurus 0.964
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.952
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.574

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
368.3 368.0532 2.01 3 124.04 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.01 - 3.13 0 2 27 0.55

Structural Alerts

There are 9 structural alerts for CHEMBL41286. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M01 - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M01A - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
M01AX - Other antiinflammatory and antirheumatic agents, non-steroids
M01AX21 - diacerein

ChemSpider ChemSpider:TYNLGDBUJLVSMA-UHFFFAOYSA-N
PubChem SID: 104171387 SID: 144204407 SID: 170466475 SID: 26746957 SID: 855680
Wikipedia Diacerein

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL41286



ACToR 13739-02-1
BindingDB 32018
ChEBI 94708
ChemicalBook CB0755179
DrugBank DB11994
DrugCentral 849
eMolecules 537761
EPA CompTox Dashboard DTXSID4045636
FDA SRS 4HU6J11EL5
IBM Patent System 30A4816CFCBE96B7239A156EE8528EB3
LINCS LSM-5766
Mcule MCULE-3526700960
MolPort MolPort-003-666-392
Nikkaji J14.479G
PubChem 26248
PubChem: Drugs of the Future 12012675
PubChem: Thomson Pharma 14901773
SureChEMBL SCHEMBL25784
ZINC ZINC000003812842

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