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Compound Detail

CHEMBL212911

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CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212911
Phase Preclinical
Structure Type MOL
InChI Key ONHBOWNRMGRYNP-OAQYLSRUSA-N
3
Targets
18
Activities
2
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
6.04
ALogP
4
HBA
1
HBD
72.8
PSA (Ų)
0.33
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 C29H32O5
MW 460.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.51

Activity Summary

IC50 12 meas. best 8.52
EC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 9.0 8.65 1.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.52 8.4275 3.0 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.4 8.4 4.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.3 8.205 5.0 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.06 6.06 877.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.37 5.2975 4257.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 3700.0 ng.hr.mL-1 Rattus norvegicus
CL 11.0 mL.min-1.kg-1 Rattus norvegicus
F 27.0 % Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 1.0 nM 9.0 Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivati... 17129725
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... 16970391
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 = 3.0 nM 8.52 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 4.0 nM 8.4 Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor gamma EC50 = 4.0 nM 8.4 Agonist activity at PPARgamma in CV1 cells by transactivation assay 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 5.0 nM 8.3 Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 16970391
Peroxisome proliferator-activated receptor gamma IC50 = 5.0 nM 8.3 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 5.0 nM 8.3 Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl... 17129725
Peroxisome proliferator-activated receptor delta EC50 = 5.0 nM 8.3 Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor delta IC50 = 6.998 nM 8.15 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 11.99 nM 7.92 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 877.0 nM 6.06 Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor alpha EC50 = 877.0 nM 6.06 Transactivation of human PPARalpha in CV1 cells by luciferase reporter gene assa... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 4257.0 nM 5.37 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 16970391
Peroxisome proliferator-activated receptor alpha IC50 = 4257.0 nM 5.37 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 4257.0 nM 5.37 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 8260.38 nM 5.08 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
16970391 10.1021/jm060617c Peroxisome proliferator-activated receptor alpha 4
17129725 10.1016/j.bmcl.2006.11.029 Rattus norvegicus 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
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 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine