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

CHEMBL173494

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
CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173494
Phase Preclinical
Structure Type MOL
InChI Key RAQQNCJUGFKYOL-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
5.76
ALogP
6
HBA
1
HBD
91.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO6
MW 461.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.49

Activity Summary

EC50 3 meas. best 8.4
Ki 3 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 8.43 8.43 3.7 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.4 8.4 4.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 8.09 8.09 8.1 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.8 7.8 16.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.47 7.47 34.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.12 7.12 75.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta Ki = 3.7 nM 8.43 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor alpha EC50 = 4.0 nM 8.4 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alph... 12617924
Peroxisome proliferator-activated receptor alpha Ki = 8.1 nM 8.09 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta EC50 = 16.0 nM 7.8 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delt... 12617924
Peroxisome proliferator-activated receptor gamma Ki = 34.0 nM 7.47 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor gamma EC50 = 75.0 nM 7.12 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamm... 12617924

Literature References

PubMed DOI Target Context # Activities
12617924 10.1016/s0960-894x(02)01029-6 Peroxisome proliferator-activated receptor gamma 2
12617924 10.1016/s0960-894x(02)01029-6 Peroxisome proliferator-activated receptor delta 2
12617924 10.1016/s0960-894x(02)01029-6 Peroxisome proliferator-activated receptor alpha 2

Data from ChEMBL 36 via Core Engine