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Compound Detail

CHEMBL328455

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CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328455
Phase Preclinical
Structure Type MOL
InChI Key DYEWWEJMOUDCMM-QNGWXLTQSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

554.7
MW (Da)
8.56
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H34O4
MW 554.69
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness 0.05

Activity Summary

EC50 3 meas. best 6.52
Kd 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.52 6.52 300.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Kd 6.52 6.52 300.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.3 6.3 500.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Kd 6.3 6.3 500.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.96 5.96 1100.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Kd 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 300.0 nM 6.52 In vitro activation of human peroxisome proliferator activated receptor gamma (P... 12482434
Peroxisome proliferator-activated receptor gamma Kd = 300.0 nM 6.52 Binding affinity towards peroxisome proliferator activated receptor gamma 16220969
Peroxisome proliferator-activated receptor delta EC50 = 500.0 nM 6.3 In vitro activation of human peroxisome proliferator activated receptor delta (P... 12482434
Peroxisome proliferator-activated receptor delta Kd = 500.0 nM 6.3 Binding affinity towards peroxisome proliferator activated receptor delta 16220969
Peroxisome proliferator-activated receptor alpha EC50 = 1100.0 nM 5.96 In vitro activation of human peroxisome proliferator activated receptor alpha 12482434
Peroxisome proliferator-activated receptor alpha Kd = 1100.0 nM 5.96 Binding affinity towards peroxisome proliferator activated receptor alpha 16220969

Literature References

PubMed DOI Target Context # Activities
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor alpha 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor gamma 2
12482434 10.1016/s0960-894x(02)00881-8 Peroxisome proliferator-activated receptor delta 2
16220969 10.1021/jm058225d Peroxisome proliferator-activated receptor alpha 1
16220969 10.1021/jm058225d Peroxisome proliferator-activated receptor gamma 1
16220969 10.1021/jm058225d Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine