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Compound Detail

CHEMBL212591

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CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212591
Phase Preclinical
Structure Type MOL
InChI Key QRUJOOQWHBDHME-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
6.40
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.35
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 C29H34O4
MW 446.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.30

Activity Summary

EC50 3 meas. best 7.16
IC50 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.1 8.1 8.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.23 7.23 59.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.16 7.16 70.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.64 6.64 228.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.55 5.55 2813.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 4.96 4.96 10897.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 8.0 nM 8.1 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 16970391
Peroxisome proliferator-activated receptor gamma IC50 = 59.0 nM 7.23 Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 16970391
Peroxisome proliferator-activated receptor delta EC50 = 70.0 nM 7.16 Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor gamma EC50 = 228.0 nM 6.64 Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha EC50 = 2813.0 nM 5.55 Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 10897.0 nM 4.96 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 16970391

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

Data from ChEMBL 36 via Core Engine