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

CHEMBL241286

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
CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cscn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241286
Phase Preclinical
Structure Type MOL
InChI Key AMPYGPPEIAEMQM-GOSISDBHSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.93
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO4S
MW 439.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.75

Activity Summary

IC50 6 meas. best 8.52
EC50 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.52 8.52 3.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.66 7.66 22.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.46 6.46 345.9 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.08 6.08 837.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.57 5.57 2680.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.39 5.39 4100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 3.0 nM 8.52 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor delta IC50 = 2.999 nM 8.52 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 22.0 nM 7.66 Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 346.0 nM 6.46 Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 345.94 nM 6.46 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 837.0 nM 6.08 Agonist activity at PPARgamma in CV1 cells by transactivation assay 17129725
Peroxisome proliferator-activated receptor alpha EC50 = 2680.0 nM 5.57 Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 4100.0 nM 5.39 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 4102.04 nM 5.39 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor alpha 2
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor gamma 2
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor delta 2
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