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Compound Detail

CHEMBL477312

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CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1nc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477312
Phase Preclinical
Structure Type MOL
InChI Key MMVUCPZZXMPIPE-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
6.09
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.33
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 C26H34N2O4
MW 438.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.44

Activity Summary

EC50 4 meas. best 7.52
Kd 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.52 7.52 30.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.05 7.05 90.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.96 6.955 110.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Kd 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 30.0 nM 7.52 Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed i... 22081932
Peroxisome proliferator-activated receptor delta EC50 = 90.0 nM 7.05 Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed i... 22081932
Peroxisome proliferator-activated receptor gamma EC50 = 110.0 nM 6.96 Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed i... 22081932
Peroxisome proliferator-activated receptor gamma EC50 = 111.3 nM 6.95 Activation of human PPARgamma ligand binding domain-mediated transcriptional act... 17403688
Peroxisome proliferator-activated receptor gamma Kd = 4500.0 nM 5.35 Binding affinity to PPARgamma ligand binding domain by isothermal titration calo... 22081932

Literature References

PubMed DOI Target Context # Activities
22081932 10.1021/jm201306q Peroxisome proliferator-activated receptor gamma 4
17403688 10.1074/jbc.m702316200 Peroxisome proliferator-activated receptor gamma 2
22081932 10.1021/jm201306q Peroxisome proliferator-activated receptor delta 2
22081932 10.1021/jm201306q Peroxisome proliferator-activated receptor alpha 2

Data from ChEMBL 36 via Core Engine