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Compound Detail

CHEMBL148774

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Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CCO)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148774
Phase Preclinical
Structure Type MOL
InChI Key YUKWDLIKAHBTHE-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
2.81
ALogP
7
HBA
2
HBD
106.6
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 C25H31N3O5
MW 453.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.90

Activity Summary

IC50 6 meas. best 7.57
EC50 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.57 7.57 27.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.06 7.06 88.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.39 5.39 4100.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.21 5.21 6095.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha IC50 = 27.0 nM 7.57 Inhibitory activity against human Peroxisome proliferator activated receptor alp... 14613314
Peroxisome proliferator-activated receptor alpha IC50 = 26.98 nM 7.57 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 88.0 nM 7.06 Cotransfection activity against human Peroxisome proliferator activated receptor... 14613314
Peroxisome proliferator-activated receptor delta IC50 = 4100.0 nM 5.39 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor delta IC50 = 4102.04 nM 5.39 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 6100.0 nM 5.21 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor gamma IC50 = 6095.37 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