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Compound Detail

CHEMBL393711

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CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NC2CCCC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393711
Phase Preclinical
Structure Type MOL
InChI Key NNZOZAOTFZCLGK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
2.92
ALogP
7
HBA
1
HBD
100.7
PSA (Ų)
0.85
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 C16H16F3N5O2S
MW 399.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.03

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.92 6.715 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 120.0 nM 6.92 Inhibition of COX2 in canine whole blood 17126015
Unchecked IC50 = 310.0 nM 6.51 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