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Compound Detail

CHEMBL81676

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Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81676
Phase Preclinical
Structure Type MOL
InChI Key QUFDAJDYOPXGGD-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

533.6
MW (Da)
7.40
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H31NO5
MW 533.62
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.63

Activity Summary

EC50 4 meas. best 8.22
IC50 4 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.22 8.22 6.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.15 8.15 7.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.15 7.15 71.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.78 6.78 167.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 6.76 6.76 173.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 IC50 6.39 6.39 404.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 6.0 nM 8.22 Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cell... 15115385
Peroxisome proliferator-activated receptor alpha EC50 = 7.0 nM 8.15 Transcriptional activation of reporter assay by human Peroxisome proliferator ac... 15115385
Peroxisome proliferator-activated receptor alpha EC50 = 7.0 nM 8.15 Transactivation activity for human Peroxisome proliferator activated receptor al... 15546740
Peroxisome proliferator-activated receptor gamma IC50 = 71.0 nM 7.15 Displacement of PPARgamma agonist from human PPAR gamma receptor 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 167.0 nM 6.78 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 167.0 nM 6.78 In vitro inhibition of human Peroxisome proliferator activated receptor alpha 15546740
Peroxisome proliferator-activated receptor alpha EC50 = 173.0 nM 6.76 Transactivation activity for mouse Peroxisome proliferator activated receptor al... 15546740
Peroxisome proliferator-activated receptor alpha IC50 = 404.0 nM 6.39 In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha 15546740

Literature References

PubMed DOI Target Context # Activities
15546740 10.1016/j.bmcl.2004.09.031 Peroxisome proliferator-activated receptor alpha 4
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor alpha 2
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor gamma 2
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor delta 2

Data from ChEMBL 36 via Core Engine