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Compound Detail

CHEMBL392063

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CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccsc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392063
Phase Preclinical
Structure Type MOL
InChI Key NAMKLBHSYDFYSO-LJQANCHMSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
6.54
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30O4S
MW 438.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.91

Activity Summary

IC50 6 meas. best 8.1
EC50 2 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.1 8.1 8.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.38 7.38 42.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.25 6.25 567.5 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.78 5.78 1670.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.22 5.22 5950.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 8.0 nM 8.1 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor delta IC50 = 7.998 nM 8.1 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 42.0 nM 7.38 Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 568.0 nM 6.25 Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 567.54 nM 6.25 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 1670.0 nM 5.78 Agonist activity at PPARgamma in CV1 cells by transactivation assay 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 5950.0 nM 5.22 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 5956.62 nM 5.22 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor alpha 2
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor gamma 2
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor delta 2
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