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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL416146
CHEMBL416146
Compound Name ETORICOXIB
ChEMBL Synonyms ARCOXIA | MK-0663 | ETORICOXIB
Max Phase 4 (Approved)
Trade Names ARCOXIA
Molecular Formula C18H15ClN2O2S

Additional synonyms for CHEMBL416146 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)S(=O)(=O)C
Standard InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)1 ...
Download InChI
Standard InChI Key MNJVRJDLRVPLFE-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


CHEMBL416146

Molecule Features

CHEMBL416146 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 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Bone NeoplasmsD001859EFO:0003820bone neoplasm2ClinicalTrials
DysmenorrheaD0044123ClinicalTrials
OsteoarthritisD010003EFO:0002506osteoarthritis3ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
Spondylitis, AnkylosingD013167EFO:0003898ankylosing spondylitis3ClinicalTrials
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis3ClinicalTrials
MelanomaD008545EFO:0000756melanoma1ClinicalTrials
TuberculosisD014376Orphanet:3389Tuberculosis1ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection2ClinicalTrials
Osteoarthritis, KneeD020370EFO:0004616osteoarthritis, knee3ClinicalTrials
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials
Wounds and InjuriesD014947EFO:0000546injury3ClinicalTrials

Clinical Data

ClinicalTrials.gov ETORICOXIB
The Cochrane Collaboration ETORICOXIB

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 CHEMBL416146. 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
CHEMBL230 Cyclooxygenase-2 Homo sapiens 1.000
CHEMBL221 Cyclooxygenase-1 Homo sapiens 1.000
CHEMBL4102 Cyclooxygenase-2 Ovis aries 1.000
CHEMBL5815 C-C chemokine receptor type 9 Homo sapiens 0.999
CHEMBL5652 Glucose-dependent insulinotropic receptor Homo sapiens 0.866
CHEMBL1163125 Bromodomain-containing protein 4 Homo sapiens 0.537
CHEMBL5263 Glucose-dependent insulinotropic receptor Mus musculus 0.367



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL230 Cyclooxygenase-2 Homo sapiens 1.000
CHEMBL221 Cyclooxygenase-1 Homo sapiens 1.000
CHEMBL4102 Cyclooxygenase-2 Ovis aries 1.000
CHEMBL5815 C-C chemokine receptor type 9 Homo sapiens 0.999
CHEMBL5652 Glucose-dependent insulinotropic receptor Homo sapiens 0.688
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.673
CHEMBL1163125 Bromodomain-containing protein 4 Homo sapiens 0.466
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.432
CHEMBL5263 Glucose-dependent insulinotropic receptor Mus musculus 0.343

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
358.9 358.0543 4.18 3 59.92 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.68 2.46 2.46 3 24 0.7

Structural Alerts

There are no structural alerts for CHEMBL416146

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M01 - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M01A - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
M01AH - Coxibs
M01AH05 - etoricoxib

ChemSpider ChemSpider:MNJVRJDLRVPLFE-UHFFFAOYSA-N
PubChem SID: 144205759 SID: 170465621 SID: 26758000
Wikipedia Etoricoxib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL416146



ACToR 202409-33-4
BindingDB 50072064
Brenda 143395
ChEBI 6339
ChemicalBook CB0223494
DrugBank DB01628
DrugCentral 1113
eMolecules 5758581
EPA CompTox Dashboard DTXSID3046457
FDA SRS WRX4NFY03R
Guide to Pharmacology 2896
Human Metabolome Database HMDB0015565
IBM Patent System E7671189C21661594056EF8099EF6B8F
KEGG Ligand C11718
LINCS LSM-5650
Mcule MCULE-9552824917
MolPort MolPort-003-847-339
Nikkaji J1.126.176K
PDBe 5CH
PharmGKB PA164776853
PubChem 123619
PubChem: Drugs of the Future 12015199
PubChem: Thomson Pharma 14828179
SureChEMBL SCHEMBL4680
ZINC ZINC000000579472

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