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Compound Detail

CHEMBL95989

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CCCC/C=C/COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95989
Phase Preclinical
Structure Type MOL
InChI Key PRMMZPQWYQZPGL-BQYQJAHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.0
MW (Da)
6.13
ALogP
5
HBA
0
HBD
57.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28ClNO4
MW 453.97
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.24

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 50.0 nM 7.3 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