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Compound Detail

CHEMBL237485

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Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Br)ccc4[nH]3)c2)ccc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237485
Phase Preclinical
Structure Type MOL
InChI Key IKOKYJMUUWLNCK-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 -0.93

Activity Summary

IC50 6 meas. best 8.4
EC50 3 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.4 8.4 4.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.1 8.1 8.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.5 7.5 32.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.03 7.03 93.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.56 5.56 2770.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.13 5.13 7457.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 4.0 nM 8.4 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor delta IC50 = 3.999 nM 8.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 8.0 nM 8.1 Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony... 18029178
Peroxisome proliferator-activated receptor gamma IC50 = 7.998 nM 8.1 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 32.0 nM 7.5 Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor delta EC50 = 93.0 nM 7.03 Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha EC50 = 2770.0 nM 5.56 Agonist activity at human PPARalpha expressed in CV1 cells by receptor transacti... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 7457.0 nM 5.13 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 18029178
Peroxisome proliferator-activated receptor alpha IC50 = 7464.49 nM 5.13 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