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Compound Detail

CHEMBL399417

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Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)ccc4n3C)c2)ccc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399417
Phase Preclinical
Structure Type MOL
InChI Key LCOLZKUTZKYABX-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

477.0
MW (Da)
5.88
ALogP
4
HBA
2
HBD
80.6
PSA (Ų)
0.33
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 -1.13

Activity Summary

EC50 3 meas. best 7.06
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 7.06 7.06 87.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.01 7.01 98.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.87 6.87 135.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.56 5.56 2735.0 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 = 87.0 nM 7.06 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 98.0 nM 7.01 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma EC50 = 135.0 nM 6.87 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha EC50 = 2735.0 nM 5.56 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