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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL93645
CHEMBL93645
Compound Name ACECLOFENAC
ChEMBL Synonyms GERBIN | PRESERVEX | ACECLOFENAC
Max Phase 4 (Approved)
Trade Names GERBIN | PRESERVEX
Molecular Formula C16H13Cl2NO4

Additional synonyms for CHEMBL93645 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)COC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
Standard InChI InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4 ...
Download InChI
Standard InChI Key MNIPYSSQXLZQLJ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL93645

Molecule Features

CHEMBL93645 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
Cyclooxygenase-2 inhibitor Cyclooxygenase-2 Other PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ArthralgiaD018771HP:0002829arthralgia4ATC
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC
MyalgiaD063806HP:0003326Myalgia4ATC
PulpitisD011671EFO:1001139pulpitis2ClinicalTrials

Clinical Data

ClinicalTrials.gov ACECLOFENAC
The Cochrane Collaboration ACECLOFENAC

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 CHEMBL93645. 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
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.999
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.999
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.822
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.425

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.988
CHEMBL3194 Transthyretin Homo sapiens 0.985
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.702
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.494
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.280

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
354.2 353.0222 3.91 6 75.63 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.6 - 3.81 .09 2 23 0.77

Structural Alerts

There are 2 structural alerts for CHEMBL93645. 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
M01AB16 - aceclofenac

M - MUSCULO-SKELETAL SYSTEM
M02 - TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
M02A - TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
M02AA - Antiinflammatory preparations, non-steroids for topical use
M02AA25 - aceclofenac

ChemSpider ChemSpider:MNIPYSSQXLZQLJ-UHFFFAOYSA-N
PubChem SID: 11112873 SID: 144204261 SID: 170465979 SID: 50085951
Wikipedia Aceclofenac

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL93645



ACToR 89796-99-6
BindingDB 50109016
ChEBI 31159
ChemicalBook CB0402570
DrugBank DB06736
DrugCentral 43
eMolecules 901322
EPA CompTox Dashboard DTXSID7045522
FDA SRS RPK779R03H
IBM Patent System 3C338736C656C6D440CCEF1D3D81EA1A
LINCS LSM-5762
Mcule MCULE-2034452601
MolPort MolPort-001-727-410
Nikkaji J22.763C
PharmGKB PA166049185
PubChem 71771
PubChem: Thomson Pharma 14803062
SureChEMBL SCHEMBL25734
ZINC ZINC000003805798

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