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Compound Detail

CHEMBL215701

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CCc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215701
Phase Preclinical
Structure Type MOL
InChI Key CIPGEDLLCCHFDI-LJQANCHMSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

469.0
MW (Da)
6.95
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.31
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 C27H29ClO5
MW 468.98
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.36

Activity Summary

IC50 6 meas. best 8.4
EC50 3 meas. best 8.22

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 8.22 8.22 6.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.72 7.72 19.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.99 6.99 102.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.55 5.55 2800.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.16 5.16 6932.0 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 = 6.0 nM 8.22 Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor gamma IC50 = 19.0 nM 7.72 Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 16970391
Peroxisome proliferator-activated receptor gamma IC50 = 19.01 nM 7.72 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 102.0 nM 6.99 Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha EC50 = 2800.0 nM 5.55 Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 6932.0 nM 5.16 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 6934.26 nM 5.16 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
16970391 10.1021/jm060617c Rattus norvegicus 8
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
16970391 10.1021/jm060617c Mus musculus 2
16970391 10.1021/jm060617c Liver microsomes 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