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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL622
CHEMBL622
Compound Name ETODOLAC
ChEMBL Synonyms ETOLYN | LODINE | ETOPAN XL | AY-24,236 | LODINE XL | LODINE SR | EBRETIN | RAMODAR | ETODOLAC | ETODOLIC ACID
Max Phase 4 (Approved)
Trade Names LODINE SR | LODINE XL | ETOLYN | LODINE | RAMODAR | EBRETIN | ETODOLAC | ETOPAN XL
Molecular Formula C17H21NO3

Additional synonyms for CHEMBL622 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12
Standard InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(1 ...
Download InChI
Standard InChI Key NNYBQONXHNTVIJ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL622

Molecule Features

CHEMBL622 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

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
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis4DailyMed
OsteoarthritisD010003EFO:0002506osteoarthritis4DailyMed
Carcinoma, HepatocellularD006528EFO:0000182hepatocellular carcinoma2ClinicalTrials
Lecithin Cholesterol Acyltransferase DeficiencyD007863Orphanet:79292Fish-eye disease1ClinicalTrials
Muscular DiseasesD009135EFO:0002970muscular disease3ClinicalTrials
Colorectal NeoplasmsD015179EFO:0004142colorectal neoplasm3ClinicalTrials
PainD010146EFO:0003843pain4ClinicalTrials
DailyMed
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC

Clinical Data

ClinicalTrials.gov ETODOLAC
The Cochrane Collaboration ETODOLAC

Metabolites for CHEMBL622

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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 CHEMBL622. 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
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.892

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1871 Androgen Receptor Homo sapiens 0.318

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
287.4 287.1521 3.38 4 62.32 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.31 - 3.42 .44 2 21 0.91

Structural Alerts

There are no structural alerts for CHEMBL622

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M01 - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M01A - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
M01AB - Acetic acid derivatives and related substances
M01AB08 - etodolac

ChemSpider ChemSpider:NNYBQONXHNTVIJ-UHFFFAOYSA-N
DailyMed etodolac
PubChem SID: 144209416 SID: 170464915 SID: 174007213 SID: 50105240 SID: 56422166 SID: 85231029 SID: 855612 SID: 90340662
Wikipedia Etodolac

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL622



ACToR 41340-25-4
BindingDB 50016799
Brenda 68840
ChEBI 4909
DrugBank DB00749
DrugCentral 1103
eMolecules 537847
EPA CompTox Dashboard DTXSID9020615
Guide to Pharmacology 7185
Human Metabolome Database HMDB0014887
IBM Patent System 54A1F6D7A31D86CBD4EACD02D97E6285
KEGG Ligand C06991
LINCS LSM-1781
Mcule MCULE-4670364261
MolPort MolPort-001-759-084
NIH Clinical Collection SAM002589968
Nikkaji J16.541G
PharmGKB PA449550
PubChem 3308
PubChem: Drugs of the Future 12012673
PubChem: Thomson Pharma 14824710
SureChEMBL SCHEMBL3903

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