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Compound Detail

CHEMBL234659

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COc1cc(OCC(=O)O)c(C)cc1SCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234659
Phase Preclinical
Structure Type MOL
InChI Key ONKOHQZZVMTPOM-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
6.36
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F3O5S
MW 492.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.07

Activity Summary

IC50 9 meas. best 8.77
EC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.77 8.77 1.7 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 8.33 8.33 4.7 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.89 7.89 13.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 4.63 4.63 23600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 1.7 nM 8.77 Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy... 17498950
Peroxisome proliferator-activated receptor delta IC50 = 1.698 nM 8.77 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 1.7 nM 8.77 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 4.7 nM 8.33 Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy... 17498950
Peroxisome proliferator-activated receptor alpha IC50 = 4.699 nM 8.33 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 4.7 nM 8.33 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta EC50 = 13.0 nM 7.89 Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luc... 17498950
Peroxisome proliferator-activated receptor gamma IC50 = 23600.0 nM 4.63 Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiaz... 17498950
Peroxisome proliferator-activated receptor gamma IC50 = 23604.78 nM 4.63 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 23600.0 nM 4.63 Agonist activity at PPARgamma 22564380

Literature References

PubMed DOI Target Context # Activities
17498950 10.1016/j.bmcl.2007.04.046 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 2
17498950 10.1016/j.bmcl.2007.04.046 Unchecked 1
17498950 10.1016/j.bmcl.2007.04.046 Peroxisome proliferator-activated receptor alpha 1
17498950 10.1016/j.bmcl.2007.04.046 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine