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Compound Detail

CHEMBL392244

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CC1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392244
Phase Preclinical
Structure Type MOL
InChI Key GULLQKMAXBEEHD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
3.40
ALogP
6
HBA
0
HBD
79.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19F3N4O2S
MW 412.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 160.0 nM 6.8 Inhibition of COX2 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