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Compound Detail

CHEMBL564729

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CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCCC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564729
Phase Preclinical
Structure Type MOL
InChI Key CXMNVVPEMHYESO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.53
ALogP
5
HBA
0
HBD
69.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21F3N2O3S
MW 414.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 45.0 nM 7.35 Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as... 19520573

Literature References

PubMed DOI Target Context # Activities
19520573 10.1016/j.bmcl.2009.02.085 Prostaglandin G/H synthase 1 1
19520573 10.1016/j.bmcl.2009.02.085 Prostaglandin G/H synthase 2 1
19520573 10.1016/j.bmcl.2009.02.085 Unchecked 1

Data from ChEMBL 36 via Core Engine