Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL496933

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(Cl)ccc2c1CN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496933
Phase Preclinical
Structure Type MOL
InChI Key XGTAJDCAGLGDJI-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

519.4
MW (Da)
5.00
ALogP
4
HBA
2
HBD
103.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20Cl2N2O5S
MW 519.41
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.64

Activity Summary

IC50 9 meas. best 7.8
EC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.8 7.8 15.8 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.5 6.5 316.2 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.3 5.3 5011.9 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.0 5.0 10000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 delta IC50 = 16.0 nM 7.8 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 316.23 nM 6.5 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 gamma IC50 = 5012.0 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
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
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 2
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

Data from ChEMBL 36 via Core Engine