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Compound Detail

CHEMBL234587

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Cc1cc2c(CC(=O)O)csc2cc1OCc1ccccc1COc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234587
Phase Preclinical
Structure Type MOL
InChI Key YDNAXUMKGRAZTP-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
7.01
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21F3O4S
MW 486.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

IC50 6 meas. best 7.37
EC50 1 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.37 7.37 43.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.76 6.76 172.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.33 5.33 4677.4 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.12 5.12 7580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 43.0 nM 7.37 Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy... 17512197
Peroxisome proliferator-activated receptor delta IC50 = 42.95 nM 7.37 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 172.0 nM 6.76 Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter g... 17512197
Peroxisome proliferator-activated receptor alpha IC50 = 4680.0 nM 5.33 Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy... 17512197
Peroxisome proliferator-activated receptor alpha IC50 = 4677.35 nM 5.33 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 7580.0 nM 5.12 Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiaz... 17512197
Peroxisome proliferator-activated receptor gamma IC50 = 7585.78 nM 5.12 Agonist activity at PPARgamma 22564380

Literature References

PubMed DOI Target Context # Activities
17512197 10.1016/j.bmcl.2007.04.047 Peroxisome proliferator-activated receptor delta 2
17512197 10.1016/j.bmcl.2007.04.047 Peroxisome proliferator-activated receptor alpha 1
17512197 10.1016/j.bmcl.2007.04.047 Unchecked 1
17512197 10.1016/j.bmcl.2007.04.047 Peroxisome proliferator-activated receptor gamma 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine