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

CHEMBL280293

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
CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280293
Phase Preclinical
Structure Type MOL
InChI Key MGGDNQNEQAXVQA-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
5.46
ALogP
5
HBA
1
HBD
73.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO5
MW 445.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.18

Activity Summary

IC50 6 meas. best 6.35
EC50 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.05 7.05 90.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.35 6.35 450.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.35 5.965 450.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.82 5.82 1510.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.7 5.7 2000.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.58 5.58 2640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 90.0 nM 7.05 In vitro activity in human peroxisome proliferator activated receptor gamma-tran... 14505666
Peroxisome proliferator-activated receptor gamma IC50 = 450.0 nM 6.35 In vitro binding affinity against human peroxisome proliferator activated recept... 14505666
NON-PROTEIN TARGET IC50 = 450.0 nM 6.35 Inhibition of Peroxisome proliferator activated receptor gamma binding 15828840
Peroxisome proliferator-activated receptor delta IC50 = 1510.0 nM 5.82 In vitro binding affinity was tested towards human Peroxisome proliferator activ... 14505666
Peroxisome proliferator-activated receptor alpha EC50 = 2000.0 nM 5.7 In vitro activity in human Peroxisome proliferator activated receptor alpha-tran... 14505666
Peroxisome proliferator-activated receptor alpha IC50 = 2640.0 nM 5.58 In vitro binding affinity was tested towards human Peroxisome proliferator activ... 14505666
NON-PROTEIN TARGET IC50 = 2640.0 nM 5.58 Inhibition of Peroxisome proliferator activated receptor alpha binding 15828840

Literature References

PubMed DOI Target Context # Activities
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor alpha 2
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor delta 2
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor gamma 2
15828840 10.1021/jm049383s NON-PROTEIN TARGET 2
15828840 10.1021/jm049383s PPAR alpha/gamma 1

Data from ChEMBL 36 via Core Engine