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Compound Detail

CHEMBL173159

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CCCc1c(OCCCCOc2ccc(CC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173159
Phase Preclinical
Structure Type MOL
InChI Key NNRIYLOVZFGUOR-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
7.34
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35NO5
MW 501.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.23

Activity Summary

EC50 5 meas. best 8.4
Ki 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.4 8.4 4.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 8.0 7.945 10.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.7 7.7 20.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.7 7.7 20.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 6.5 6.5 317.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 EC50 = 4.0 nM 8.4 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor alpha Ki = 10.0 nM 8.0 Binding affinity for human peroxisome proliferator activated receptor alpha 15293980
Peroxisome proliferator-activated receptor alpha Ki = 13.0 nM 7.89 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor gamma EC50 = 20.0 nM 7.7 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamm... 12617924
Peroxisome proliferator-activated receptor gamma EC50 = 20.0 nM 7.7 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor gamma Ki = 20.0 nM 7.7 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor gamma Ki = 20.0 nM 7.7 Binding affinity for human peroxisome proliferator activated receptor gamma 15293980
Peroxisome proliferator-activated receptor delta Ki = 317.0 nM 6.5 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta EC50 = 860.0 nM 6.07 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delt... 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
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor alpha 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine