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Compound Detail

CHEMBL394096

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CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2-c2cc(F)cc(F)c2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394096
Phase Preclinical
Structure Type MOL
InChI Key OYBUOZOIZAMGDC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.43
ALogP
6
HBA
0
HBD
88.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10F4N4O2S
MW 410.35
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.93

Activity Summary

IC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.77 5.71 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 170.0 nM 6.77 Inhibition of COX2 in canine whole blood 17126015
Unchecked IC50 = 22340.0 nM 4.65 Inhibition of COX1 in canine whole blood 17126015

Literature References

PubMed DOI Target Context # Activities
17126015 10.1016/j.bmcl.2006.11.026 Unchecked 4
17126015 10.1016/j.bmcl.2006.11.026 No relevant target 1

Data from ChEMBL 36 via Core Engine