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Compound Detail

CHEMBL345721

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CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(OC)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345721
Phase Preclinical
Structure Type MOL
InChI Key OLSNNSDAOCWUDV-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.93
ALogP
7
HBA
1
HBD
95.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N3O5
MW 467.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.02

Activity Summary

IC50 6 meas. best 7.72
EC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.72 7.72 19.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.51 7.51 31.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.7 5.7 1999.9 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.21 5.21 6194.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha IC50 = 19.0 nM 7.72 Inhibitory activity against human Peroxisome proliferator activated receptor alp... 14613314
Peroxisome proliferator-activated receptor alpha IC50 = 19.01 nM 7.72 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 31.0 nM 7.51 Cotransfection activity against human Peroxisome proliferator activated receptor... 14613314
Peroxisome proliferator-activated receptor delta IC50 = 2000.0 nM 5.7 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor delta IC50 = 1999.86 nM 5.7 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 6200.0 nM 5.21 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor gamma IC50 = 6194.41 nM 5.21 Agonist activity at PPARgamma 22564380

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
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine