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Compound Detail

CHEMBL215245

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C[C@H](CCOc1ccc(CCC(=O)O)c(F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215245
Phase Preclinical
Structure Type MOL
InChI Key WXCQOBJBCVSXBR-QGZVFWFLSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
6.53
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.35
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 C25H24ClFO5
MW 458.91
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

IC50 6 meas. best 8.4
EC50 3 meas. best 7.47

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 7.47 7.47 34.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.2 7.2 63.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.4 6.4 402.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.65 5.65 2224.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.57 5.57 2679.2 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 = 34.0 nM 7.47 Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor gamma IC50 = 63.0 nM 7.2 Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 16970391
Peroxisome proliferator-activated receptor gamma IC50 = 62.95 nM 7.2 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 402.0 nM 6.4 Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha EC50 = 2224.0 nM 5.65 Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 2681.0 nM 5.57 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 2679.17 nM 5.57 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