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Compound Detail

CHEMBL392718

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Cc1cc(Oc2cccc(CNC(=O)c3cc4c(Cl)cccc4[nH]3)c2)ccc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392718
Phase Preclinical
Structure Type MOL
InChI Key NXOVPNGYQKFFLP-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.9
MW (Da)
5.87
ALogP
3
HBA
3
HBD
91.4
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 C26H23ClN2O4
MW 462.93
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

EC50 3 meas. best 5.96
IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.92 7.92 12.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.59 6.59 258.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.96 5.96 1088.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.89 5.89 1300.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.52 5.52 2997.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 12.0 nM 7.92 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 258.0 nM 6.59 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma EC50 = 1088.0 nM 5.96 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor delta EC50 = 1300.0 nM 5.89 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha EC50 = 2997.0 nM 5.52 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