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Compound Detail

CHEMBL149438

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CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC2CCCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149438
Phase Preclinical
Structure Type MOL
InChI Key NOYDKOIPFXMKRF-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
4.45
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.55
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 C25H37N3O4
MW 443.59
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

IC50 6 meas. best 6.6
EC50 3 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.25 7.25 56.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.6 6.6 250.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.06 6.06 879.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.77 5.77 1698.2 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.58 5.58 2600.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 56.0 nM 7.25 Cotransfection activity against human Peroxisome proliferator activated receptor... 14613314
Peroxisome proliferator-activated receptor alpha IC50 = 250.0 nM 6.6 Inhibitory activity against human Peroxisome proliferator activated receptor alp... 14613314
Peroxisome proliferator-activated receptor alpha IC50 = 250.03 nM 6.6 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta IC50 = 880.0 nM 6.06 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor delta IC50 = 879.02 nM 6.06 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 1700.0 nM 5.77 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor gamma IC50 = 1698.24 nM 5.77 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 2600.0 nM 5.58 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

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