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Compound Detail

CHEMBL485087

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Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485087
Phase Preclinical
Structure Type MOL
InChI Key ODBGJCNTAVPIQW-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.69
ALogP
4
HBA
2
HBD
103.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O5S
MW 450.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.65

Activity Summary

IC50 6 meas. best 7.9
EC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.9 7.895 12.6 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.7 6.7 199.5 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.3 5.3 5011.9 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 12.59 nM 7.9 Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay 18722772
Peroxisome proliferator-activated receptor delta IC50 = 13.0 nM 7.89 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 199.53 nM 6.7 Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay 18722772
Peroxisome proliferator-activated receptor gamma IC50 = 5011.87 nM 5.3 Displacement of radiolabeled ligand from human PPARgamma by competition-binding ... 18722772
Peroxisome proliferator-activated receptor gamma IC50 = 5011.87 nM 5.3 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 10000.0 nM 5.0 Displacement of radiolabeled ligand from human PPARalpha by competition-binding ... 18722772
Peroxisome proliferator-activated receptor alpha IC50 = 10000.0 nM 5.0 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
18722772 10.1016/j.bmcl.2008.08.011 Peroxisome proliferator-activated receptor delta 3
18722772 10.1016/j.bmcl.2008.08.011 Peroxisome proliferator-activated receptor alpha 1
18722772 10.1016/j.bmcl.2008.08.011 Peroxisome proliferator-activated receptor gamma 1
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