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Compound Detail

CHEMBL149676

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CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149676
Phase Preclinical
Structure Type MOL
InChI Key AOGHSWJOFVVPJI-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.23
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.47
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 -1.00

Activity Summary

IC50 6 meas. best 7.8
EC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.22 8.22 6.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.8 7.8 16.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.92 5.92 1199.5 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.57 5.57 2700.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.52 5.52 3000.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.31 5.31 4897.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 6.0 nM 8.22 Cotransfection activity against human Peroxisome proliferator activated receptor... 14613314
Peroxisome proliferator-activated receptor alpha IC50 = 16.0 nM 7.8 Inhibitory activity against human Peroxisome proliferator activated receptor alp... 14613314
Peroxisome proliferator-activated receptor alpha IC50 = 16.0 nM 7.8 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta IC50 = 1200.0 nM 5.92 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor delta IC50 = 1199.5 nM 5.92 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 2700.0 nM 5.57 Cotransfection activity of compound against human Peroxisome proliferator activa... 14613314
Peroxisome proliferator-activated receptor delta EC50 = 3000.0 nM 5.52 Cotransfection activity of compound against human Peroxisome proliferator activa... 14613314
Peroxisome proliferator-activated receptor gamma IC50 = 4900.0 nM 5.31 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor gamma IC50 = 4897.79 nM 5.31 Agonist activity at PPARgamma 22564380

Literature References

PubMed DOI Target Context # Activities
14613314 10.1021/jm034173l Mus musculus 3
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