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Compound Detail

CHEMBL377660

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CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Oc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377660
Phase Preclinical
Structure Type MOL
InChI Key VWGFBGMULZAECR-OAQYLSRUSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
6.60
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32O5
MW 448.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.35

Activity Summary

IC50 6 meas. best 8.4
EC50 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.4 8.4 4.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.3 8.3 5.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.22 8.22 6.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.1 8.1 8.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.82 5.82 1524.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.42 5.42 3758.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 4.0 nM 8.4 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 16970391
Peroxisome proliferator-activated receptor delta IC50 = 3.999 nM 8.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 5.0 nM 8.3 Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor gamma IC50 = 6.0 nM 8.22 Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 16970391
Peroxisome proliferator-activated receptor gamma IC50 = 5.998 nM 8.22 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 8.0 nM 8.1 Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha EC50 = 1524.0 nM 5.82 Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 3758.0 nM 5.42 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 3758.37 nM 5.42 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
16970391 10.1021/jm060617c Peroxisome proliferator-activated receptor alpha 4
16970391 10.1021/jm060617c Peroxisome proliferator-activated receptor gamma 2
16970391 10.1021/jm060617c 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