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

CHEMBL173236

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(OCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173236
Phase Preclinical
Structure Type MOL
InChI Key XNGZNUAVYKUZJL-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
6.31
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.25
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 C28H29NO5
MW 459.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.38

Activity Summary

Ki 3 meas. best 6.81
EC50 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.48 7.48 33.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 6.81 6.81 156.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.52 6.52 305.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 6.21 6.21 616.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 33.0 nM 7.48 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alph... 12617924
Peroxisome proliferator-activated receptor delta Ki = 156.0 nM 6.81 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor alpha Ki = 305.0 nM 6.52 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor gamma Ki = 616.0 nM 6.21 In vitro binding affinity towards human peroxisome proliferator activated recept... 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