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Compound Detail

CHEMBL392058

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Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392058
Phase Preclinical
Structure Type MOL
InChI Key RLTVFWLIKGNVBV-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

487.5
MW (Da)
5.98
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.41
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 C26H24F3NO5
MW 487.47
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.94

Activity Summary

IC50 6 meas. best 8.22
EC50 3 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.22 8.22 6.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.75 7.75 18.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.38 7.38 42.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.02 7.02 95.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.9 5.9 1253.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.46 5.46 3483.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 6.0 nM 8.22 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor delta IC50 = 5.998 nM 8.22 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 18.0 nM 7.75 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 17.99 nM 7.75 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 42.0 nM 7.38 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor delta EC50 = 95.0 nM 7.02 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha EC50 = 1253.0 nM 5.9 Agonist activity at human PPARalpha expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 3487.0 nM 5.46 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 3483.37 nM 5.46 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