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Compound Detail

CHEMBL2024217

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O=C(/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2024217
Phase Preclinical
Structure Type MOL
InChI Key LRHDXZKXRBZPNR-ZROIWOOFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

383.7
MW (Da)
4.65
ALogP
4
HBA
0
HBD
77.3
PSA (Ų)
0.19
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H9ClF3NO4
MW 383.71
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 660.0 nM 6.18 Inhibition of ovine COX2 by enzyme immuno assay 22516672

Literature References

PubMed DOI Target Context # Activities
22516672 10.1016/j.bmc.2012.03.044 Rattus norvegicus 3
22516672 10.1016/j.bmc.2012.03.044 Prostaglandin G/H synthase 2 2
22516672 10.1016/j.bmc.2012.03.044 Prostaglandin G/H synthase 1 1
22516672 10.1016/j.bmc.2012.03.044 Unchecked 1

Data from ChEMBL 36 via Core Engine