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Compound Detail

CHEMBL294971

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CC(=O)OCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294971
Phase Preclinical
Structure Type MOL
InChI Key UDCKYZWYMWECQC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.06
ALogP
5
HBA
0
HBD
65.4
PSA (Ų)
0.61
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 C21H20FNO4S
MW 401.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.09

Activity Summary

IC50 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.33 6.33 467.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 470.0 nM 6.33 In vitro inhibitory activity against human prostaglandin G/H synthase 2 9171872
Prostaglandin G/H synthase 2 IC50 = 467.74 nM 6.33 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