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Compound Detail

CHEMBL495905

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Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(Br)cccc43)c2)c(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495905
Phase Preclinical
Structure Type MOL
InChI Key IJPGVCVMSQNPSN-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

513.4
MW (Da)
4.90
ALogP
5
HBA
2
HBD
105.5
PSA (Ų)
0.40
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 C23H17BrN2O5S
MW 513.37
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

IC50 9 meas. best 8.0
EC50 1 meas. best 7.9

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 7.9 7.9 12.6 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.9 5.9 1258.9 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.9 5.9 1258.9 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 = 12.59 nM 7.9 Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay 18722772
Peroxisome proliferator-activated receptor alpha IC50 = 1258.93 nM 5.9 Displacement of radiolabeled ligand from human PPARalpha by competition-binding ... 18722772
Peroxisome proliferator-activated receptor gamma IC50 = 1258.93 nM 5.9 Displacement of radiolabeled ligand from human PPARgamma by competition-binding ... 18722772
Peroxisome proliferator-activated receptor alpha IC50 = 1258.93 nM 5.9 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 1258.93 nM 5.9 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 1259.0 nM 5.9 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 1259.0 nM 5.9 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