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Compound Detail

CHEMBL237519

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Cc1ccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237519
Phase Preclinical
Structure Type MOL
InChI Key SRVDNSQKPDOZJT-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 8.22
EC50 3 meas. best 7.37

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 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.77 7.77 17.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.37 7.37 43.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.07 7.07 86.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.48 6.48 331.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.06 6.06 877.0 1

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 delta IC50 = 6.0 nM 8.22 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 17.0 nM 7.77 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 16.98 nM 7.77 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 17.0 nM 7.77 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 43.0 nM 7.37 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor delta EC50 = 86.0 nM 7.07 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 331.0 nM 6.48 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 331.13 nM 6.48 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 331.0 nM 6.48 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 877.0 nM 6.06 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