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Compound Detail

CHEMBL1201124

KETOROLAC TROMETHAMINE
💊 Approved Drug
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💊 Approved Drug
NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1201124
Name KETOROLAC TROMETHAMINE
Phase Approved
Structure Type MOL
InChI Key BWHLPLXXIDYSNW-UHFFFAOYSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL469
Active Moiety CHEMBL469

Known Names

Acular Acular ls Acular preservative free Acuvail Dolac Ketorolac (+/-)-form tromethamine salt Ketorolac trometamol Ketorolac tromethamine Ketorolac tromethamine component of omidria Lixidol NSC-758637 Sprix +2 more
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
14
Known Names
15
Indications
1
Mechanisms

Molecular Properties

255.3
MW (Da)
2.29
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1989
Availability Prescription
Chirality Racemic

Routes of Administration

Oral Parenteral Topical

Flags

Black Box Warning
USAN Stem -ac
USAN Year 1984

Extended Properties

Molecular Formula C19H24N2O6
MW 376.41
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.45

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cyclooxygenase inhibitor INHIBITOR Cyclooxygenase ✓ ✓

Indications

Acute Pain Cataract Eye Pain Inflammation Pain Back Pain Kidney Calculi Heart Diseases Macular Edema Migraine Disorders Pulpitis Renal Colic Shoulder Impingement Syndrome Rhinitis, Allergic, Seasonal Carcinoma, Pancreatic Ductal

Drug Warnings

Black Box Warning
immune system toxicity
Country: United States
Black Box Warning
gastrointestinal toxicity
Country: United States
Black Box Warning
cardiotoxicity
Country: United States
Black Box Warning
neurotoxicity
Country: United States
Black Box Warning
vascular toxicity
Country: United States
Black Box Warning
respiratory toxicity
Country: United States
Black Box Warning
General Warning
Country: United States

Activity Summary

IC50 3 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.92 5.57 120.0 2
ATP-binding cassette sub-family C member 4
CHEMBL1743128
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 120.0 nM 6.92 Inhibition of human COX2 measured after pre-incubation of enzyme with compound 22091869
ATP-binding cassette sub-family C member 4 IC50 = 2700.0 nM 5.57 Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as... 23956101
Prostaglandin G/H synthase 2 IC50 = 60500.0 nM 4.22 Instantaneous inhibition of human COX2 measured immediately after incubation of ... 22091869

Literature References

PubMed DOI Target Context # Activities
22091869 10.1021/jm201090k Prostaglandin G/H synthase 2 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
25467164 10.1016/j.bmcl.2014.10.064 Transient receptor potential cation channel subfamily V member 1 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 3 1
- 10.6019/CHEMBL4513141 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513141 Escherichia coli 1
- 10.6019/CHEMBL4513141 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513141 Candida albicans 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 4 1
17417631 10.1038/nchembio873 Unchecked 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 2 1
23956101 10.1093/toxsci/kft176 Bile salt export pump 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
22091869 10.1021/jm201090k Prostaglandin G/H synthase 1 1
20843939 10.1124/dmd.110.035113 Hepatotoxicity 1

Data from ChEMBL 36 via Core Engine