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Compound Detail

CHEMBL238152

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Cc1cc(Oc2cccc(CNC(=O)c3c(C)c4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238152
Phase Preclinical
Structure Type MOL
InChI Key SYVYIPUEDUCDLG-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

491.0
MW (Da)
6.19
ALogP
4
HBA
2
HBD
80.6
PSA (Ų)
0.31
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 C28H27ClN2O4
MW 490.99
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.97

Activity Summary

EC50 3 meas. best 8.4
IC50 2 meas. best 8.52

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 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.4 8.4 4.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.46 7.46 35.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.36 7.36 44.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.58 5.58 2654.0 1

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 EC50 = 4.0 nM 8.4 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 35.0 nM 7.46 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma EC50 = 44.0 nM 7.36 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha EC50 = 2654.0 nM 5.58 Agonist activity at human PPARalpha expressed in CV1 cells by receptor transacti... 18029178

Literature References

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

Data from ChEMBL 36 via Core Engine