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Compound Detail

CHEMBL236218

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Cc1cc(Oc2cccc(CNC(=O)c3cc4cccc(Br)c4[nH]3)c2)ccc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236218
Phase Preclinical
Structure Type MOL
InChI Key UWORFOWXVNUTEY-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

507.4
MW (Da)
5.98
ALogP
3
HBA
3
HBD
91.4
PSA (Ų)
0.27
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 C26H23BrN2O4
MW 507.38
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.76

Activity Summary

IC50 6 meas. best 8.05
EC50 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.05 8.05 9.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.43 7.43 37.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.8 6.8 158.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.28 6.28 527.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.62 5.62 2404.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.31 5.31 4864.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 9.0 nM 8.05 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor delta IC50 = 8.995 nM 8.05 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 37.0 nM 7.43 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 36.98 nM 7.43 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 158.0 nM 6.8 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor delta EC50 = 527.0 nM 6.28 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha EC50 = 2404.0 nM 5.62 Agonist activity at human PPARalpha expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 4865.0 nM 5.31 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 4864.07 nM 5.31 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