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Compound Detail

CHEMBL344282

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Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C)c2=O)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344282
Phase Preclinical
Structure Type MOL
InChI Key WBSJUJMKLGJNOB-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.66
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O4
MW 437.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.01

Activity Summary

IC50 6 meas. best 7.92
EC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.4 8.4 4.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.92 7.92 12.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.13 6.13 739.6 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.77 5.77 1698.2 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.64 5.64 2300.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 4.0 nM 8.4 Cotransfection activity against human Peroxisome proliferator activated receptor... 14613314
Peroxisome proliferator-activated receptor alpha IC50 = 12.0 nM 7.92 Inhibitory activity against human Peroxisome proliferator activated receptor alp... 14613314
Peroxisome proliferator-activated receptor alpha IC50 = 11.99 nM 7.92 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta IC50 = 740.0 nM 6.13 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor delta IC50 = 739.61 nM 6.13 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 = 2300.0 nM 5.64 Cotransfection activity of compound against human Peroxisome proliferator activa... 14613314
Peroxisome proliferator-activated receptor delta EC50 = 2900.0 nM 5.54 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