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Compound Detail

CHEMBL236877

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Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Br)c2)ccc1OC(C)(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236877
Phase Preclinical
Structure Type MOL
InChI Key CTYVDIYMCVWPJJ-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

566.4
MW (Da)
6.74
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.32
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 C26H23BrF3NO5
MW 566.37
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.06

Activity Summary

IC50 6 meas. best 8.52
EC50 3 meas. best 7.44

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 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.92 7.92 12.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.44 7.44 36.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.37 7.37 43.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.23 6.23 590.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.8 5.8 1592.2 2

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 gamma IC50 = 12.0 nM 7.92 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 11.99 nM 7.92 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor delta EC50 = 36.0 nM 7.44 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
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 alpha EC50 = 590.0 nM 6.23 Agonist activity at human PPARalpha expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 1594.0 nM 5.8 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 1592.21 nM 5.8 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