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Compound Detail

CHEMBL525552

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COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL525552
Phase Preclinical
Structure Type MOL
InChI Key DTNIANXGKLQTIF-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
4.15
ALogP
6
HBA
2
HBD
114.7
PSA (Ų)
0.44
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 C24H20N2O6S
MW 464.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.37

Activity Summary

IC50 9 meas. best 6.8
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.8 6.8 158.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.3 6.3 501.2 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.1 5.1 7943.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 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 = 158.49 nM 6.8 Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay 18722772
Peroxisome proliferator-activated receptor delta IC50 = 158.12 nM 6.8 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 158.0 nM 6.8 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 501.19 nM 6.3 Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay 18722772
Peroxisome proliferator-activated receptor alpha IC50 = 7943.28 nM 5.1 Displacement of radiolabeled ligand from human PPARalpha by competition-binding ... 18722772
Peroxisome proliferator-activated receptor alpha IC50 = 7943.28 nM 5.1 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 7943.0 nM 5.1 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 10000.0 nM 5.0 Displacement of radiolabeled ligand from human PPARgamma by competition-binding ... 18722772
Peroxisome proliferator-activated receptor gamma IC50 = 10000.0 nM 5.0 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 10000.0 nM 5.0 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
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