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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105683
CHEMBL2105683
Compound Name NAPROXEN ETEMESIL
ChEMBL Synonyms NAPROXEN ETEMESIL | MX-1094 | LT-NS001
Max Phase 2
Trade Names
Molecular Formula C17H20O5S

Additional synonyms for CHEMBL2105683 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCS(=O)(=O)C
Standard InChI InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-1 ...
Download InChI
Standard InChI Key JGBUBSOKFSVXKS-LBPRGKRZSA-N

Sources

  • Clinical Candidates
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105683

Molecule Features

CHEMBL2105683 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cyclooxygenase inhibitor Cyclooxygenase PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OsteoarthritisD010003EFO:0002506osteoarthritis2ClinicalTrials

Clinical Data

ClinicalTrials.gov NAPROXEN ETEMESIL
The Cochrane Collaboration NAPROXEN ETEMESIL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105683. 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 0.992
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.983
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.861
CHEMBL2977 Cyclooxygenase-2 Rattus norvegicus 0.267
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.224

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2949 Cyclooxygenase-1 Ovis aries 1.000
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.811
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.693
CHEMBL2977 Cyclooxygenase-2 Rattus norvegicus 0.559
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.349

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
336.4 336.1031 2.54 6 69.67 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.44 2.44 2 23 0.76

Structural Alerts

There are 3 structural alerts for CHEMBL2105683. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JGBUBSOKFSVXKS-LBPRGKRZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105683



DrugBank DB12398
EPA CompTox Dashboard DTXSID60191903
FDA SRS 214269U36R
IBM Patent System DEF81FCBF98C09E8302A9C580E6F750D
MolPort MolPort-046-418-448
PubChem 25170420
PubChem: Thomson Pharma 57276281
SureChEMBL SCHEMBL3047558
ZINC ZINC000034005963

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