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Compound Detail

CHEMBL43736

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Cc1c(COc2cccc(Cl)c2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43736
Phase Preclinical
Structure Type MOL
InChI Key IPCICTNTEIMIRU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.0
MW (Da)
6.23
ALogP
4
HBA
0
HBD
48.3
PSA (Ų)
0.34
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 C25H21ClFNO3S
MW 469.97
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 80.0 nM 7.1 In vitro inhibitory activity against human prostaglandin G/H synthase 2 9171872

Literature References

PubMed DOI Target Context # Activities
9171872 10.1021/jm970036a Prostaglandin G/H synthase 2 1
9171872 10.1021/jm970036a Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine