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Compound Detail

CHEMBL204029

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CCC(Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204029
Phase Preclinical
Structure Type MOL
InChI Key HKUOXHVCALNLKU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
3.37
ALogP
7
HBA
0
HBD
97.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F3N4O3S
MW 416.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase-2
CHEMBL4033
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase-2 IC50 = 170.0 nM 6.77 Inhibition of COX2 by canine whole blood assay 16380252

Literature References

PubMed DOI Target Context # Activities
16380252 10.1016/j.bmcl.2005.11.110 Cyclooxygenase-2 1
16380252 10.1016/j.bmcl.2005.11.110 Unchecked 1
16380252 10.1016/j.bmcl.2005.11.110 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine