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Compound Detail

CHEMBL1939518

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

Basic Information

ChEMBL ID CHEMBL1939518
Phase Preclinical
Structure Type MOL
InChI Key DHWAYCUNDCOPLQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.62
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.73
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 C20H18FNO4S
MW 387.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 500.0 nM 6.3 Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells ... 21992176

Literature References

PubMed DOI Target Context # Activities
21992176 10.1021/jm200715n Prostaglandin G/H synthase 2 4
21992176 10.1021/jm200715n Prostaglandin G/H synthase 1 1
21992176 10.1021/jm200715n Unchecked 1

Data from ChEMBL 36 via Core Engine