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Compound Detail

CHEMBL241744

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CC(C)(C)COc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241744
Phase Preclinical
Structure Type MOL
InChI Key GNPWWMJAPMVJDX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.11
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.82
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 C15H18F3N3O3S
MW 377.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.71 4.71 19640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19640.0 nM 4.71 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