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Compound Detail

CHEMBL393940

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Cc1cc(Oc2cccc(CNC(=O)c3ccccc3C)c2)ccc1OC(C)(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393940
Phase Preclinical
Structure Type MOL
InChI Key LVTFMCYHAXZDHY-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
5.27
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.51
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 C26H27NO5
MW 433.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.88

Activity Summary

EC50 3 meas. best 6.9
IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.7 7.7 20.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.19 7.19 64.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.9 6.9 125.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.73 5.73 1878.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.56 5.56 2727.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 20.0 nM 7.7 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor delta IC50 = 64.0 nM 7.19 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor gamma EC50 = 125.0 nM 6.9 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor delta EC50 = 1878.0 nM 5.73 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha EC50 = 2727.0 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 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

Data from ChEMBL 36 via Core Engine