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Compound Detail

CHEMBL484266

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O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484266
Phase Preclinical
Structure Type MOL
InChI Key BUSSTZHQFNNSKW-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

515.4
MW (Da)
4.15
ALogP
4
HBA
2
HBD
103.8
PSA (Ų)
0.53
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 C23H19BrN2O5S
MW 515.39
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.68

Activity Summary

IC50 6 meas. best 8.1
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 8.1 8.1 7.9 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.7 6.7 199.5 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.6 5.6 2511.9 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.4 5.4 3981.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 7.943 nM 8.1 Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay 18722772
Peroxisome proliferator-activated receptor delta IC50 = 7.998 nM 8.1 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 = 2511.89 nM 5.6 Displacement of radiolabeled ligand from human PPARgamma by competition-binding ... 18722772
Peroxisome proliferator-activated receptor gamma IC50 = 2511.89 nM 5.6 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 3981.07 nM 5.4 Displacement of radiolabeled ligand from human PPARalpha by competition-binding ... 18722772
Peroxisome proliferator-activated receptor alpha IC50 = 3981.07 nM 5.4 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