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Compound Detail

CHEMBL237307

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Cc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2F)cc1Oc1ccc(OC(C)(C)C(=O)O)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237307
Phase Preclinical
Structure Type MOL
InChI Key DAATXYRCHMUOOY-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
6.43
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25F4NO5
MW 519.49
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.06

Activity Summary

IC50 9 meas. best 8.52
EC50 3 meas. best 7.62

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 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.3 8.3 5.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.62 7.62 24.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.02 7.02 96.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.73 6.73 187.9 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.1 6.1 792.0 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 IC50 = 2.999 nM 8.52 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 3.0 nM 8.52 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 5.0 nM 8.3 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 5.0 nM 8.3 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 5.0 nM 8.3 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 24.0 nM 7.62 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor delta EC50 = 96.0 nM 7.02 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 188.0 nM 6.73 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 187.93 nM 6.73 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 188.0 nM 6.73 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 792.0 nM 6.1 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
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine