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Compound Detail

CHEMBL25259

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Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25259
Phase Preclinical
Structure Type MOL
InChI Key JDJHTJNBMZSSLK-UHFFFAOYSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
6.18
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO5
MW 457.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.75

Activity Summary

EC50 6 meas. best 6.83
IC50 2 meas. best 6.76
Ki 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.83 6.8233 149.5 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.77 6.77 170.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.76 6.76 174.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.26 6.26 548.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 6.26 6.26 550.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.06 6.0567 880.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 149.5 nM 6.83 Binding affinity at human PPAR alpha 11405642
Peroxisome proliferator-activated receptor alpha EC50 = 150.0 nM 6.82 Agonistic activity for Peroxisome proliferator activated receptor alpha 12672231
Peroxisome proliferator-activated receptor alpha EC50 = 150.0 nM 6.82 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor alpha Ki = 170.0 nM 6.77 Binding affinity for human peroxisome proliferator activated receptor alpha 15293980
Peroxisome proliferator-activated receptor alpha IC50 = 174.0 nM 6.76 Binding affinity towards human peroxidase proliferator activated receptor alpha ... 11405642
Peroxisome proliferator-activated receptor gamma IC50 = 548.0 nM 6.26 Binding affinity at human peroxidase proliferator activated receptor gamma (hPPA... 11405642
Peroxisome proliferator-activated receptor gamma Ki = 550.0 nM 6.26 Binding affinity for human peroxisome proliferator activated receptor gamma 15293980
Peroxisome proliferator-activated receptor gamma EC50 = 880.0 nM 6.06 Agonistic activity for human Peroxisome proliferator activated receptor gamma 12672231
Peroxisome proliferator-activated receptor gamma EC50 = 880.0 nM 6.06 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor gamma EC50 = 882.0 nM 6.05 Binding affinity at human PPAR gamma 11405642

Literature References

PubMed DOI Target Context # Activities
11405642 10.1021/jm0155188 Peroxisome proliferator-activated receptor gamma 3
11405642 10.1021/jm0155188 Peroxisome proliferator-activated receptor alpha 3
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor alpha 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor gamma 2
12672231 10.1021/jm021027r Peroxisome proliferator-activated receptor alpha 1
12672231 10.1021/jm021027r Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine