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Compound Detail

CHEMBL234589

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O=C(O)Cc1csc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234589
Phase Preclinical
Structure Type MOL
InChI Key AGRKTWIASZYTNW-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
6.71
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.31
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 C25H19F3O4S
MW 472.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.89

Activity Summary

IC50 6 meas. best 8.44
EC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.44 8.44 3.6 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.64 6.64 229.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.97 5.97 1070.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.43 5.43 3730.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 3.6 nM 8.44 Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy... 17512197
Peroxisome proliferator-activated receptor delta IC50 = 3.597 nM 8.44 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 229.0 nM 6.64 Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy... 17512197
Peroxisome proliferator-activated receptor alpha IC50 = 229.09 nM 6.64 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta EC50 = 1070.0 nM 5.97 Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter g... 17512197
Peroxisome proliferator-activated receptor gamma IC50 = 3730.0 nM 5.43 Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiaz... 17512197
Peroxisome proliferator-activated receptor gamma IC50 = 3732.5 nM 5.43 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