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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL75435
CHEMBL75435
Compound Name DEXKETOPROFEN
ChEMBL Synonyms DEXKETOPROFEN | KERAL
Max Phase 4 (Approved)
Trade Names KERAL
Molecular Formula C16H14O3

Additional synonyms for CHEMBL75435 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2
Standard InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12- ...
Download InChI
Standard InChI Key DKYWVDODHFEZIM-NSHDSACASA-N

Sources

  • AstraZeneca Deposited Data
  • 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


CHEMBL75435

Molecule Features

CHEMBL75435 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain3ClinicalTrials
MyalgiaD063806HP:0003326Myalgia4ATC
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC
ArthralgiaD018771HP:0002829arthralgia4ATC

Clinical Data

ClinicalTrials.gov DEXKETOPROFEN
The Cochrane Collaboration DEXKETOPROFEN

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 CHEMBL75435. 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 1.000
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.995
CHEMBL2808 LXR-alpha Homo sapiens 0.924
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.631
CHEMBL2789 Estradiol 17-beta-dehydrogenase 2 Homo sapiens 0.298

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.999
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.887
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.845
CHEMBL2808 LXR-alpha Homo sapiens 0.523
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.421
CHEMBL4919 Histone deacetylase HD2 Zea mays 0.398
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.384
CHEMBL2789 Estradiol 17-beta-dehydrogenase 2 Homo sapiens 0.280

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
254.3 254.0943 3.11 4 54.37 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
4.23 - 2.91 -.16 2 19 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL75435. 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
M01AE - Propionic acid derivatives
M01AE17 - dexketoprofen

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
M02AA27 - dexketoprofen

ChemSpider ChemSpider:DKYWVDODHFEZIM-NSHDSACASA-N
PubChem SID: 26754382 SID: 26754383 SID: 56320640

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL75435



ACToR 22161-81-5
BindingDB 50088570
Brenda 72341
ChEBI 76128
ChemicalBook CB8356545
DrugBank DB09214
DrugCentral 833
eMolecules 512292
FDA SRS 6KD9E78X68
Human Metabolome Database HMDB0041873
IBM Patent System 8D7F7BFC754776538DF2E88D4BE22FB5
LINCS LSM-5547
Mcule MCULE-3996598662
MolPort MolPort-002-343-983
PharmGKB PA166049175
PubChem 667550
PubChem: Thomson Pharma 14774446
SureChEMBL SCHEMBL66987
ZINC ZINC000000005560

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