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Compound Detail

CHEMBL263029

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

Basic Information

ChEMBL ID CHEMBL263029
Phase Preclinical
Structure Type MOL
InChI Key YJTYFVIOMCEYTG-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
6.93
ALogP
6
HBA
1
HBD
91.0
PSA (Ų)
0.20
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 C30H33NO6
MW 503.60
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.38

Activity Summary

EC50 3 meas. best 8.7
Ki 3 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.7 8.7 2.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.7 8.7 2.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.62 8.62 2.4 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 7.77 7.77 17.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 7.64 7.64 23.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.76 6.76 172.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 2.0 nM 8.7 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamm... 12617924
Peroxisome proliferator-activated receptor alpha EC50 = 2.0 nM 8.7 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alph... 12617924
Peroxisome proliferator-activated receptor gamma Ki = 2.4 nM 8.62 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor alpha Ki = 17.0 nM 7.77 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta Ki = 23.0 nM 7.64 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta EC50 = 172.0 nM 6.76 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

Data from ChEMBL 36 via Core Engine