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Compound Detail

CHEMBL82034

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Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82034
Phase Preclinical
Structure Type MOL
InChI Key JSTSZHVRXHMZQK-UHFFFAOYSA-N
4
Targets
17
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
5.74
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
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 -0.67

Activity Summary

IC50 13 meas. best 7.75
EC50 4 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.1 8.1 8.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.92 7.92 12.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.75 7.75 18.0 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.38 7.38 42.0 5
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.79 5.79 1625.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 IC50 5.59 5.59 2563.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.15 5.15 7112.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 8.0 nM 8.1 Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cell... 15115385
Peroxisome proliferator-activated receptor alpha EC50 = 12.0 nM 7.92 Transcriptional activation of reporter assay by human Peroxisome proliferator ac... 15115385
Peroxisome proliferator-activated receptor alpha EC50 = 12.0 nM 7.92 Transactivation activity for human Peroxisome proliferator activated receptor al... 15546740
Peroxisome proliferator-activated receptor gamma IC50 = 18.0 nM 7.75 Displacement of PPARgamma agonist from human PPAR gamma receptor 15115385
Peroxisome proliferator-activated receptor gamma IC50 = 18.0 nM 7.75 Binding affinity towards peroxisome proliferator activated receptor gamma 16220969
Peroxisome proliferator-activated receptor gamma IC50 = 17.99 nM 7.75 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 18.0 nM 7.75 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 42.0 nM 7.38 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 42.0 nM 7.38 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 41.98 nM 7.38 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 42.0 nM 7.38 Binding affinity towards peroxisome proliferator activated receptor alpha 16220969
Peroxisome proliferator-activated receptor alpha IC50 = 42.0 nM 7.38 In vitro inhibition of human Peroxisome proliferator activated receptor alpha 15546740
Peroxisome proliferator-activated receptor alpha EC50 = 1625.0 nM 5.79 Transactivation activity for mouse Peroxisome proliferator activated receptor al... 15546740
Peroxisome proliferator-activated receptor alpha IC50 = 2563.0 nM 5.59 In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha 15546740
Peroxisome proliferator-activated receptor delta IC50 = 7113.0 nM 5.15 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor delta IC50 = 7112.14 nM 5.15 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 7113.0 nM 5.15 Agonist activity at PPARdelta 22564380

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
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 2
15546740 10.1016/j.bmcl.2004.09.031 Mus musculus 1
16220969 10.1021/jm058225d Peroxisome proliferator-activated receptor alpha 1
16220969 10.1021/jm058225d Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine