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Compound Detail

CHEMBL522577

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COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522577
Phase Preclinical
Structure Type MOL
InChI Key RSMCCEMRGNFJPV-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

498.9
MW (Da)
4.80
ALogP
6
HBA
2
HBD
114.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19ClN2O6S
MW 498.94
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

IC50 6 meas. best 7.8
EC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.8 7.8 15.8 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.8 7.8 15.8 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.5 5.5 3162.3 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.5 5.5 3162.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 15.85 nM 7.8 Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay 18722772
Peroxisome proliferator-activated receptor delta IC50 = 15.85 nM 7.8 Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay 18722772
Peroxisome proliferator-activated receptor delta IC50 = 16.0 nM 7.8 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 3162.28 nM 5.5 Displacement of radiolabeled ligand from human PPARalpha by competition-binding ... 18722772
Peroxisome proliferator-activated receptor gamma IC50 = 3162.28 nM 5.5 Displacement of radiolabeled ligand from human PPARgamma by competition-binding ... 18722772
Peroxisome proliferator-activated receptor alpha IC50 = 3162.28 nM 5.5 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 3162.28 nM 5.5 Agonist activity at PPARgamma 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