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Compound Detail

CHEMBL95572

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COc1ccc2c(c1)c(CC(=O)NCc1ccccc1C)c(C)n2C(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95572
Phase Preclinical
Structure Type MOL
InChI Key LFBINKZYFIKYAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.0
MW (Da)
5.47
ALogP
4
HBA
1
HBD
60.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25ClN2O3
MW 460.96
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 150.0 nM 6.82 In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) ... 10956194

Literature References

PubMed DOI Target Context # Activities
10956194 10.1021/jm000004e Prostaglandin G/H synthase 2 1
10956194 10.1021/jm000004e Prostaglandin G/H synthase 1 1
10956194 10.1021/jm000004e Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine