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Compound Detail

CHEMBL192152

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CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192152
Phase Preclinical
Structure Type MOL
InChI Key RUIWUDJYVYEUJX-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
4.99
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22F3NO4
MW 373.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.11

Activity Summary

EC50 4 meas. best 6.75
IC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 6.75 6.75 180.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.64 6.64 230.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.52 6.43 300.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL2847
 EC50 6.26 6.26 550.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.8 5.8 1580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 180.0 nM 6.75 Agonist activity against mouse Peroxisome proliferator activated receptor alpha 15801817
Peroxisome proliferator-activated receptor alpha IC50 = 230.0 nM 6.64 Inhibition of human Peroxisome proliferator activated receptor alpha binding 15801817
Peroxisome proliferator-activated receptor alpha EC50 = 300.0 nM 6.52 Effective concentration against human Peroxisome proliferator activated receptor... 15801817
Peroxisome proliferator-activated receptor alpha EC50 = 460.0 nM 6.34 Agonist activity against hamster Peroxisome proliferator activated receptor alph... 15801817
Peroxisome proliferator-activated receptor alpha EC50 = 550.0 nM 6.26 Agonist activity against dog Peroxisome proliferator activated receptor alpha 15801817
Peroxisome proliferator-activated receptor gamma IC50 = 1580.0 nM 5.8 Inhibition of human Peroxisome proliferator activated receptor gamma binding 15801817

Literature References

PubMed DOI Target Context # Activities
15801817 10.1021/jm048993p Peroxisome proliferator-activated receptor alpha 5
15801817 10.1021/jm048993p Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine