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Compound Detail

CHEMBL241471

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CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241471
Phase Preclinical
Structure Type MOL
InChI Key KZAXXZUCCUNGNL-HXUWFJFHSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
5.87
ALogP
4
HBA
1
HBD
68.7
PSA (Ų)
0.41
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 C27H31NO4
MW 433.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.66

Activity Summary

IC50 6 meas. best 8.52
EC50 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.52 8.52 3.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.05 8.05 9.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.34 7.34 46.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.74 6.74 182.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.54 5.54 2870.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.08 5.08 8290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 3.0 nM 8.52 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor delta IC50 = 2.999 nM 8.52 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 9.0 nM 8.05 Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 46.0 nM 7.34 Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 46.03 nM 7.34 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 182.0 nM 6.74 Agonist activity at PPARgamma in CV1 cells by transactivation assay 17129725
Peroxisome proliferator-activated receptor alpha EC50 = 2870.0 nM 5.54 Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 8290.0 nM 5.08 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 8298.51 nM 5.08 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor alpha 2
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor gamma 2
17129725 10.1016/j.bmcl.2006.11.029 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