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Compound Detail

CHEMBL197637

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CC(C)c1cccc(-n2c(C(=O)O)c(Oc3ccc(C(F)(F)F)cc3)c3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197637
Phase Preclinical
Structure Type MOL
InChI Key LLUMFTWRNPIZJA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
7.26
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F3NO3
MW 439.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 120.0 nM 6.92 Inhibitory concentration against human peroxisome proliferator activated recepto... 16153845

Literature References

PubMed DOI Target Context # Activities
16153845 10.1016/j.bmcl.2005.08.002 Peroxisome proliferator-activated receptor gamma 2
16153845 10.1016/j.bmcl.2005.08.002 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine