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Compound Detail

CHEMBL172931

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

Basic Information

ChEMBL ID CHEMBL172931
Phase Preclinical
Structure Type MOL
InChI Key YYQQCCCNHSMMAA-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
6.70
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31NO5
MW 473.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.31

Activity Summary

Ki 3 meas. best 8.12
EC50 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 8.12 8.12 7.6 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.05 8.05 8.9 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 7.43 7.43 37.5 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.37 6.37 429.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.31 6.31 485.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha Ki = 7.6 nM 8.12 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor gamma Ki = 8.9 nM 8.05 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta Ki = 37.5 nM 7.43 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor alpha EC50 = 429.0 nM 6.37 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alph... 12617924
Peroxisome proliferator-activated receptor gamma EC50 = 485.0 nM 6.31 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

Data from ChEMBL 36 via Core Engine