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Compound Detail

CHEMBL43640

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CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cc(F)cc(C(F)(F)F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43640
Phase Preclinical
Structure Type MOL
InChI Key SHQZLTPDLDMNEL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
5.12
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11F7N2O2S
MW 452.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.17 4.17 67000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 67000.0 nM 4.17 Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by ... 9171873

Literature References

PubMed DOI Target Context # Activities
9171873 10.1021/jm9700225 Prostaglandin G/H synthase 2 1
9171873 10.1021/jm9700225 Prostaglandin G/H synthase 1 1
9171873 10.1021/jm9700225 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine