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Compound Detail

CHEMBL435715

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CCCc1c(OCCCCOc2cccc(C(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435715
Phase Preclinical
Structure Type MOL
InChI Key BTDKIISXXJHMST-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
7.05
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.22
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 C30H33NO5
MW 487.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.53

Activity Summary

EC50 3 meas. best 7.3
Ki 3 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.58 7.58 26.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 7.34 7.34 46.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.3 7.3 50.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.28 7.28 52.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 6.78 6.78 165.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 26.0 nM 7.58 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor alpha Ki = 46.0 nM 7.34 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor alpha EC50 = 50.0 nM 7.3 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alph... 12617924
Peroxisome proliferator-activated receptor gamma EC50 = 52.0 nM 7.28 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamm... 12617924
Peroxisome proliferator-activated receptor delta Ki = 165.0 nM 6.78 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta EC50 = 400.0 nM 6.4 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