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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL19490
CHEMBL19490
Compound Name ZOMEPIRAC
ChEMBL Synonyms ZOMEPIRAC | ZOMEPIRAC SODIUM | Zomepirac sodium | Zomax | MCN-2783-21-98
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names Zomax
Molecular Formula C15H14ClNO3

Additional synonyms for CHEMBL19490 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(Cl)cc2
Standard InChI InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10 ...
Download InChI
Standard InChI Key ZXVNMYWKKDOREA-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL19490

Molecule Features

CHEMBL19490 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First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1983
Country United States; United Kingdom; United States; Spain; Germany
Reason Anaphylactic reactions and non_fatal allergic reactions
Class Immune system toxicity

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed

Clinical Data

ClinicalTrials.gov ZOMEPIRAC
The Cochrane Collaboration ZOMEPIRAC

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 CHEMBL19490. 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
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 0.998
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.983
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.683
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.370
CHEMBL3933 Prostanoid DP receptor Mus musculus 0.243

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 0.997
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.891
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.313
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.261
CHEMBL1837 Trypanothione reductase Trypanosoma brucei brucei 0.261
CHEMBL1900 Aldose reductase Homo sapiens 0.258

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
291.7 291.0662 2.85 4 59.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.2 - 3.36 .27 2 20 0.88

Structural Alerts

There are 1 structural alerts for CHEMBL19490. 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
M01AB - Acetic acid derivatives and related substances
M01AB04 - zomepirac

ChemSpider ChemSpider:ZXVNMYWKKDOREA-UHFFFAOYSA-N
PubChem SID: 26752779
Wikipedia Zomepirac

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL19490



ACToR 33369-31-2
BindingDB 50027952
Brenda 6614
ChEBI 35859
DrugBank DB04828
DrugCentral 2871
EPA CompTox Dashboard DTXSID9023754
FDA SRS 822G987U9J
IBM Patent System 9230C7BC3B818E3522628E824EF4D83C
LINCS LSM-6673
Nikkaji J21.385C
PDBe ZOM
PharmGKB PA166049188
PubChem 5733
PubChem: Thomson Pharma 14751357
SureChEMBL SCHEMBL25735
ZINC ZINC000000057537

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