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Compound Detail

CHEMBL356170

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CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(C(C)c2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356170
Phase Preclinical
Structure Type MOL
InChI Key JPZWIGDPGASOSL-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.48
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N3O4
MW 451.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.69

Activity Summary

IC50 3 meas. best 6.66
EC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.66 6.66 220.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.66 6.66 220.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.82 5.82 1500.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 220.0 nM 6.66 Cotransfection activity against human Peroxisome proliferator activated receptor... 14613314
Peroxisome proliferator-activated receptor alpha IC50 = 220.0 nM 6.66 Inhibitory activity against human Peroxisome proliferator activated receptor alp... 14613314
Peroxisome proliferator-activated receptor delta IC50 = 1500.0 nM 5.82 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor gamma IC50 = 6100.0 nM 5.21 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314

Literature References

PubMed DOI Target Context # Activities
14613314 10.1021/jm034173l Peroxisome proliferator-activated receptor alpha 2
14613314 10.1021/jm034173l Peroxisome proliferator-activated receptor gamma 2
14613314 10.1021/jm034173l Peroxisome proliferator-activated receptor delta 2

Data from ChEMBL 36 via Core Engine