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Compound Detail

CHEMBL173285

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

Basic Information

ChEMBL ID CHEMBL173285
Phase Preclinical
Structure Type MOL
InChI Key WHSSPKJMHSINQB-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
5.92
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.29
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 C27H27NO5
MW 445.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.42

Activity Summary

EC50 3 meas. best 8.52
Ki 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.52 8.52 3.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 8.52 8.52 3.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 8.3 8.3 5.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.5 7.5 32.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.83 6.83 147.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.71 6.71 194.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 3.0 nM 8.52 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alph... 12617924
Peroxisome proliferator-activated receptor alpha Ki = 3.0 nM 8.52 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta Ki = 5.0 nM 8.3 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor gamma Ki = 32.0 nM 7.5 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta EC50 = 147.0 nM 6.83 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delt... 12617924
Peroxisome proliferator-activated receptor gamma EC50 = 194.0 nM 6.71 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
18386916 10.1021/jm701399f Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine