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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL469
CHEMBL469
Compound Name KETOROLAC
ChEMBL Synonyms ACUVAIL | KETOROLAC TROMETHAMINE | ACULAR | ACULAR PRESERVATIVE FREE | TORADOL | SPRIX | ACULAR LS | KETOROLAC
Max Phase 4 (Approved)
Trade Names ACUVAIL | KETOROLAC TROMETHAMINE | ACULAR | ACULAR PRESERVATIVE FREE | TORADOL | SPRIX | ACULAR LS
Molecular Formula C15H13NO3

Additional synonyms for CHEMBL469 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3
Standard InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18 ...
Download InChI
Standard InChI Key OZWKMVRBQXNZKK-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL469

Molecule Features

CHEMBL469 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y Topical:Y Black Box:Y Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CataractD002386EFO:0001059cataract3ClinicalTrials
ClinicalTrials
Eye DiseasesD005128EFO:0005752eye inflammation4ATC
Retinopathy of PrematurityD012178EFO:1001158retinopathy of prematurity2ClinicalTrials
OsteoarthritisD010003EFO:0002506osteoarthritis2ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis1ClinicalTrials
Eye DiseasesD005128EFO:0003966eye disease4ClinicalTrials
HeadacheD006261HP:0002315Headache3ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm3ClinicalTrials
Migraine DisordersD008881EFO:0003821migraine disorder3ClinicalTrials
ClinicalTrials
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC
PulpitisD011671EFO:1001139pulpitis2ClinicalTrials
Heart DiseasesD006331EFO:0003777heart disease2ClinicalTrials
ClinicalTrials
InflammationD007249MP:0001845inflammation3ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
ClinicalTrials
Abdominal PainD015746HP:0002027abdominal pain3ClinicalTrials

Clinical Data

ClinicalTrials.gov KETOROLAC
The Cochrane Collaboration KETOROLAC

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 CHEMBL469. 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
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.276

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
255.3 255.0895 2.29 3 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
4.29 - 2.68 -.34 2 19 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL469. 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
M01AB15 - ketorolac

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01B - ANTIINFLAMMATORY AGENTS
S01BC - Antiinflammatory agents, non-steroids
S01BC05 - ketorolac

ChemSpider ChemSpider:OZWKMVRBQXNZKK-UHFFFAOYSA-N
DailyMed ketorolac tromethamine
PubChem SID: 174007295 SID: 90341692
Wikipedia Ketorolac

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL469



ACToR 74103-06-3 66635-83-4
BindingDB 85511
Brenda 122879
ChEBI 76223 6129
ChemicalBook CB6392833
DrugBank DB00465
DrugCentral 1529
eMolecules 902006
EPA CompTox Dashboard DTXSID8023189
Guide to Pharmacology 6661
Human Metabolome Database HMDB0014608
IBM Patent System 49CAB8FA7B97B02515AD86EB625BA8E3
KEGG Ligand C07062
LINCS LSM-1526
Mcule MCULE-3065255051
MolPort MolPort-005-933-093
Nikkaji J1.487.487I
PharmGKB PA450150
PubChem 3826
PubChem: Drugs of the Future 12013083
PubChem: Thomson Pharma 14774471
SureChEMBL SCHEMBL14891

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