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Compound Detail

CHEMBL235143

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Cc1cc(Oc2cccc(CNC(=O)c3[nH]c4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235143
Phase Preclinical
Structure Type MOL
InChI Key RNGBTTOZWKPKDI-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

477.0
MW (Da)
6.18
ALogP
3
HBA
3
HBD
91.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25ClN2O4
MW 476.96
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.98

Activity Summary

IC50 6 meas. best 8.52
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 8.52 8.52 3.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.22 8.22 6.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.62 7.62 24.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.57 7.57 27.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.25 6.25 558.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.68 5.68 2103.8 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... 18029178
Peroxisome proliferator-activated receptor delta IC50 = 2.999 nM 8.52 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 6.0 nM 8.22 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor gamma EC50 = 24.0 nM 7.62 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 27.0 nM 7.57 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 26.98 nM 7.57 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 558.0 nM 6.25 Agonist activity at human PPARalpha expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 2104.0 nM 5.68 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 2103.78 nM 5.68 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
18029178 10.1016/j.bmcl.2007.10.047 Peroxisome proliferator-activated receptor alpha 2
18029178 10.1016/j.bmcl.2007.10.047 Peroxisome proliferator-activated receptor gamma 2
18029178 10.1016/j.bmcl.2007.10.047 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