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Compound Detail

CHEMBL172959

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CCCc1c(OCCCOc2ccc(/C=C/C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172959
Phase Preclinical
Structure Type MOL
InChI Key QNBSPVOSPHERSL-SFQUDFHCSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
6.39
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO5
MW 457.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.23

Activity Summary

Ki 3 meas. best 7.75
EC50 2 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 7.75 7.75 18.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 7.3 7.3 50.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.83 6.83 148.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 6.82 6.82 152.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.59 6.59 254.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta Ki = 18.0 nM 7.75 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor alpha Ki = 50.0 nM 7.3 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor delta EC50 = 148.0 nM 6.83 Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delt... 12617924
Peroxisome proliferator-activated receptor gamma Ki = 152.0 nM 6.82 In vitro binding affinity towards human peroxisome proliferator activated recept... 12617924
Peroxisome proliferator-activated receptor gamma EC50 = 254.0 nM 6.59 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