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Compound Detail

CHEMBL524829

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COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524829
Phase Preclinical
Structure Type MOL
InChI Key FYIPIRTZBJMPOQ-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

501.0
MW (Da)
4.05
ALogP
5
HBA
2
HBD
113.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21ClN2O6S
MW 500.96
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.65

Activity Summary

IC50 9 meas. best 8.0
EC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.0 8.0 10.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.1 6.1 794.3 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.2 5.2 6309.6 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 = 10.0 nM 8.0 Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay 18722772
Peroxisome proliferator-activated receptor delta IC50 = 10.0 nM 8.0 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 10.0 nM 8.0 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 794.33 nM 6.1 Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay 18722772
Peroxisome proliferator-activated receptor gamma IC50 = 6309.57 nM 5.2 Displacement of radiolabeled ligand from human PPARgamma by competition-binding ... 18722772
Peroxisome proliferator-activated receptor gamma IC50 = 6309.57 nM 5.2 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 6310.0 nM 5.2 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