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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1451633
CHEMBL1451633
Compound Name ETOFENAMATE
ChEMBL Synonyms ETOFENAMATE | TVX485 | BAY D 1107 | WHR-5020
Max Phase 0
Trade Names
Molecular Formula C18H18F3NO4

Additional synonyms for CHEMBL1451633 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCOCCOC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F
Standard InChI InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7- ...
Download InChI
Standard InChI Key XILVEPYQJIOVNB-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1451633

Molecule Features

CHEMBL1451633 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ArthralgiaD018771HP:0002829arthralgia0ATC
MyalgiaD063806HP:0003326Myalgia0ATC

Clinical Data

ClinicalTrials.gov ETOFENAMATE
The Cochrane Collaboration ETOFENAMATE

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 CHEMBL1451633. 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
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.996
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.942
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.743
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.684
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.641
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.470



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 1.000
CHEMBL1293316 Relaxin receptor 1 Homo sapiens 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.988
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.646
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.567
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.391
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.360
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.245

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
369.3 369.1188 3.61 8 67.79 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.35 4.35 2 26 0.55

Structural Alerts

There are 5 structural alerts for CHEMBL1451633. To view alerts please click here.

Compound Cross References

ATC 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
M02AA06 - etofenamate

ChemSpider ChemSpider:XILVEPYQJIOVNB-UHFFFAOYSA-N
PubChem SID: 11112716 SID: 144204169 SID: 170466266

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1451633



ACToR 30544-47-9
ChEBI 94731
ChemicalBook CB6883241
DrugBank DB08984
DrugCentral 3211
eMolecules 36552989
EPA CompTox Dashboard DTXSID2045448
FDA SRS KZF0XM66JC
IBM Patent System 2F6EC5CFE44074075B337F09B0D425FC
LINCS LSM-5813
Mcule MCULE-1947069447
MolPort MolPort-006-126-085
Nikkaji J20.314I
PubChem 35375
PubChem: Thomson Pharma 14852952
SureChEMBL SCHEMBL25152
ZINC ZINC000002034516

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