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Compound Detail

CHEMBL314483

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CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c2ccccc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314483
Phase Preclinical
Structure Type MOL
InChI Key VIZRKWWMIFWRJH-VWLOTQADSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
5.23
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26O4
MW 402.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.15

Activity Summary

EC50 10 meas. best 10.76
Kd 3 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PPAR alpha/gamma
CHEMBL2111325
 EC50 10.76 10.76 0.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.57 5.57 2691.5 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Kd 5.57 5.57 2700.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.24 5.24 5700.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Kd 5.24 5.24 5700.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.19 5.19 6400.0 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Kd 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PPAR alpha/gamma EC50 = 0.01738 nM 10.76 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha/PPARgamma DNA bindi... -
Peroxisome proliferator-activated receptor gamma EC50 = 2700.0 nM 5.57 In vitro activation of human peroxisome proliferator activated receptor gamma (P... 12482434
Peroxisome proliferator-activated receptor gamma EC50 = 2691.53 nM 5.57 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 2691.53 nM 5.57 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 2700.0 nM 5.57 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma Kd = 2700.0 nM 5.57 Binding affinity towards peroxisome proliferator activated receptor gamma 16220969
Peroxisome proliferator-activated receptor delta EC50 = 5700.0 nM 5.24 In vitro activation of human peroxisome proliferator activated receptor delta (P... 12482434
Peroxisome proliferator-activated receptor delta Kd = 5700.0 nM 5.24 Binding affinity towards peroxisome proliferator activated receptor delta 16220969
Peroxisome proliferator-activated receptor alpha EC50 = 6400.0 nM 5.19 In vitro activation of human peroxisome proliferator activated receptor alpha 12482434
Peroxisome proliferator-activated receptor alpha EC50 = 6456.54 nM 5.19 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 6456.54 nM 5.19 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 6400.0 nM 5.19 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha Kd = 6400.0 nM 5.19 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
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor gamma 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor alpha 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
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor gamma 1
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor alpha 1
- 10.1007/s00044-012-0003-4 PPAR alpha/gamma 1

Data from ChEMBL 36 via Core Engine