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Compound Detail

CHEMBL213361

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

Basic Information

ChEMBL ID CHEMBL213361
Phase Preclinical
Structure Type MOL
InChI Key HIOGFQCBUGMDNX-QGZVFWFLSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

508.9
MW (Da)
7.40
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24ClF3O5
MW 508.92
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.69

Activity Summary

IC50 6 meas. best 8.3
EC50 3 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.3 8.3 5.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.21 7.21 61.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.14 7.14 73.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.45 6.45 355.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.68 5.68 2067.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.36 5.36 4385.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 5.0 nM 8.3 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 16970391
Peroxisome proliferator-activated receptor delta IC50 = 5.0 nM 8.3 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 61.0 nM 7.21 Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 16970391
Peroxisome proliferator-activated receptor gamma IC50 = 60.95 nM 7.21 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor delta EC50 = 73.0 nM 7.14 Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor gamma EC50 = 355.0 nM 6.45 Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha EC50 = 2067.0 nM 5.68 Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 4386.0 nM 5.36 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 4385.31 nM 5.36 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