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Compound Detail

CHEMBL44038

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

Basic Information

ChEMBL ID CHEMBL44038
Phase Preclinical
Structure Type MOL
InChI Key KKKZOKQDFWCLMP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
5.10
ALogP
3
HBA
0
HBD
39.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F4NO2S
MW 411.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.85 6.85 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 140.0 nM 6.85 In vitro inhibitory activity against human prostaglandin G/H synthase 2 9171872
Prostaglandin G/H synthase 2 IC50 = 141.25 nM 6.85 Inhibition of human Prostaglandin G/H synthase 2 11563921

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
11563921 10.1021/jm0101343 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine