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

CHEMBL602263

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
CCC(NC(=O)c1ccc2c(c1)cc(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602263
Phase Preclinical
Structure Type MOL
InChI Key CAEQBTDFYZGGNT-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
7.24
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H30N2O3
MW 502.61
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.07

Activity Summary

IC50 3 meas. best 8.7
EC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.7 8.225 2.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.77 7.77 17.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.3 5.3 4960.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.15 5.15 7040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 2.0 nM 8.7 Lanthascreen Competitive Binding Assay: The assay was performed according to man... -
Peroxisome proliferator-activated receptor gamma EC50 = 17.0 nM 7.77 Agonist activity at human PPARgamma expressed in african green monkey CV1 cells ... 20079636
Peroxisome proliferator-activated receptor gamma IC50 = 18.0 nM 7.75 Displacement of radiolabeled ((5-{4-[Methyl-pyridin-2yl-amino)-ethoxy]-benzyl}-t... 20079636
Peroxisome proliferator-activated receptor alpha EC50 = 4960.0 nM 5.3 Agonist activity at human PPARalpha expressed in african green monkey CV1 cells ... 20079636
Peroxisome proliferator-activated receptor alpha IC50 = 7040.0 nM 5.15 Displacement of radiolabeled GW-2433 from human PPARalpha ligand binding domain ... 20079636

Literature References

PubMed DOI Target Context # Activities
20079636 10.1016/j.bmcl.2009.12.107 Peroxisome proliferator-activated receptor gamma 3
20079636 10.1016/j.bmcl.2009.12.107 Peroxisome proliferator-activated receptor alpha 3
20079636 10.1016/j.bmcl.2009.12.107 Peroxisome proliferator-activated receptor delta 2

Data from ChEMBL 36 via Core Engine