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Compound Detail

CHEMBL173386

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

Basic Information

ChEMBL ID CHEMBL173386
Phase Preclinical
Structure Type MOL
InChI Key KWQUTYNOCXTVHR-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
7.44
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 -0.45

Activity Summary

Ki 3 meas. best 7.28
EC50 2 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.43 7.43 37.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.28 7.28 52.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.28 7.28 53.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.67 6.67 213.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 6.28 6.28 529.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 37.0 nM 7.43 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamm... 12617924
Peroxisome proliferator-activated receptor alpha EC50 = 53.0 nM 7.28 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alph... 12617924
Peroxisome proliferator-activated receptor gamma Ki = 52.0 nM 7.28 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor alpha Ki = 213.0 nM 6.67 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta Ki = 529.0 nM 6.28 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