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Compound Detail

CHEMBL81592

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Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81592
Phase Preclinical
Structure Type MOL
InChI Key MOXCTWXWOVAJGJ-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
8
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 -0.63

Activity Summary

IC50 11 meas. best 6.31
EC50 2 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.31 6.31 490.9 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.26 6.26 549.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.17 6.17 678.0 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.75 5.75 1776.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.35 5.35 4446.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma IC50 = 491.0 nM 6.31 Displacement of PPARgamma agonist from human PPAR gamma receptor 15115385
Peroxisome proliferator-activated receptor gamma IC50 = 491.0 nM 6.31 Binding affinity towards peroxisome proliferator activated receptor gamma 16220969
Peroxisome proliferator-activated receptor gamma IC50 = 490.91 nM 6.31 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 491.0 nM 6.31 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 549.0 nM 6.26 Transcriptional activation of reporter assay by human Peroxisome proliferator ac... 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 678.0 nM 6.17 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 680.0 nM 6.17 Binding affinity towards peroxisome proliferator activated receptor alpha 16220969
Peroxisome proliferator-activated receptor alpha IC50 = 680.77 nM 6.17 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 680.0 nM 6.17 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 1776.0 nM 5.75 Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cell... 15115385
Peroxisome proliferator-activated receptor delta IC50 = 4448.0 nM 5.35 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor delta IC50 = 4446.31 nM 5.35 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 4448.0 nM 5.35 Agonist activity at PPARdelta 22564380

Literature References

PubMed DOI Target Context # Activities
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
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