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Compound Detail

CHEMBL241078

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CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241078
Phase Preclinical
Structure Type MOL
InChI Key GILNREMWBDGIQX-LJQANCHMSA-N
3
Targets
12
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 -0.77

Activity Summary

IC50 9 meas. best 8.05
EC50 3 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.05 8.05 9.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.39 7.39 41.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.96 5.96 1088.9 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.7 5.7 1990.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.57 5.57 2690.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.04 5.04 9110.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 9.0 nM 8.05 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor delta IC50 = 8.995 nM 8.05 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 9.0 nM 8.05 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 41.0 nM 7.39 Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 1090.0 nM 5.96 Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 1088.93 nM 5.96 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 1090.0 nM 5.96 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 1990.0 nM 5.7 Agonist activity at PPARgamma in CV1 cells by transactivation assay 17129725
Peroxisome proliferator-activated receptor alpha EC50 = 2690.0 nM 5.57 Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 9110.0 nM 5.04 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 9120.11 nM 5.04 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 9110.0 nM 5.04 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 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

Data from ChEMBL 36 via Core Engine