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Compound Detail

CHEMBL194818

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

Basic Information

ChEMBL ID CHEMBL194818
Phase Preclinical
Structure Type MOL
InChI Key ZCWAZNWWNGEPCM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
4.50
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.64
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 C21H18F3NO4S
MW 437.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 110.0 nM 6.96 In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774... 15857149

Literature References

PubMed DOI Target Context # Activities
15857149 10.1021/jm049121q Prostaglandin G/H synthase 2 3
15857149 10.1021/jm049121q Prostaglandin G/H synthase 1 1
15857149 10.1021/jm049121q Prostaglandin G/H synthase (cyclooxygenase) 1

Data from ChEMBL 36 via Core Engine