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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1206690
CHEMBL1206690
Compound Name PARECOXIB
ChEMBL Synonyms SC-69124 | PARECOXIB SODIUM | SC-69124A | PARECOXIB | DYNASTAT
Max Phase 4 (Approved)
Trade Names DYNASTAT
Molecular Formula C19H18N2O4S

Additional synonyms for CHEMBL1206690 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)NS(=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3
Standard InChI InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12 ...
Download InChI
Standard InChI Key TZRHLKRLEZJVIJ-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


CHEMBL1206690

Molecule Features

CHEMBL1206690 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 PubChem PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Fractures, BoneD050723EFO:0003931bone fracture3ClinicalTrials
Renal ColicD056844EFO:1001412Renal Colic3ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
ClinicalTrials
OsteoarthritisD010003EFO:0002506osteoarthritis3ClinicalTrials
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC

Clinical Data

ClinicalTrials.gov PARECOXIB
The Cochrane Collaboration PARECOXIB

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 CHEMBL1206690. 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
CHEMBL4625 Apoptosis regulator Bcl-X Homo sapiens 0.989
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.961
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.880
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.814
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.767
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.662
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.487
CHEMBL2392 DNA polymerase beta Homo sapiens 0.433
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.427
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.369
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.238



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4625 Apoptosis regulator Bcl-X Homo sapiens 0.943
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.872
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.865
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.814
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.779
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.704
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.659
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.537
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.418
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.414
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.413
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.378
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 0.366
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.356
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.349
CHEMBL5514 Huntingtin Homo sapiens 0.339
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.325
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.263
CHEMBL2392 DNA polymerase beta Homo sapiens 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
370.4 370.0987 3.53 5 89.27 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.08 - 4.33 2.5 3 26 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL1206690. 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
M01AH - Coxibs
M01AH04 - parecoxib

ChemSpider ChemSpider:TZRHLKRLEZJVIJ-UHFFFAOYSA-N
Wikipedia Parecoxib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1206690



ACToR 198470-84-7
Brenda 143394
ChEBI 73038
ChemicalBook CB81515695
DrugBank DB08439
DrugCentral 2063
EPA CompTox Dashboard DTXSID1044229
FDA SRS 9TUW81Y3CE
Guide to Pharmacology 2895
IBM Patent System 19D02C2E1DAB8F5488F4D51FB91BB500
LINCS LSM-5316
MolPort MolPort-028-744-914
Nikkaji J1.579.290F
PDBe PXB
PharmGKB PA166049193
PubChem 119828
PubChem: Thomson Pharma 14828797
SureChEMBL SCHEMBL9529
ZINC ZINC000005761797

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