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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL94081
CHEMBL94081
Compound Name ALCLOFENAC
ChEMBL Synonyms W 7320 | ALCLOFENAC | MERVAN
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names MERVAN
Molecular Formula C11H11ClO3

Additional synonyms for CHEMBL94081 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)Cc1ccc(OCC=C)c(Cl)c1
Standard InChI InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/ ...
Download InChI
Standard InChI Key ARHWPKZXBHOEEE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL94081

Molecule Features

CHEMBL94081 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First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1979
Country United Kingdom
Reason Vasculitis; Rash
Class Dermatological toxicity; Vascular toxicity

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cyclooxygenase-1 inhibitor Cyclooxygenase-1 PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov ALCLOFENAC
The Cochrane Collaboration ALCLOFENAC

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 CHEMBL94081. 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
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.979
CHEMBL275 Phosphodiesterase 4B Homo sapiens 0.894
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.842
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.732



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 1.000
CHEMBL275 Phosphodiesterase 4B Homo sapiens 0.983
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.981
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.953
CHEMBL288 Phosphodiesterase 4D Homo sapiens 0.933
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.896
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.501

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
226.7 226.0397 2.53 5 46.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.26 - 2.4 -.65 1 15 0.79

Structural Alerts

There are 3 structural alerts for CHEMBL94081. 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
M01AB - Acetic acid derivatives and related substances
M01AB06 - alclofenac

ChemSpider ChemSpider:ARHWPKZXBHOEEE-UHFFFAOYSA-N
PubChem SID: 144205279 SID: 29215481
Wikipedia Alclofenac

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL94081



ACToR 22131-79-9
ChEBI 31183
DrugBank DB13167
DrugCentral 107
eMolecules 596343
EPA CompTox Dashboard DTXSID4020038
FDA SRS M9CP5H21N8
IBM Patent System 548C546C73013E23E69A2F4DD6E4D724
Mcule MCULE-1629850473
Nikkaji J3.154B
PubChem 30951
PubChem: Thomson Pharma 15245317
SureChEMBL SCHEMBL25703
ZINC ZINC000002014875

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