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Compound Detail

CHEMBL264385

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Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264385
Phase Preclinical
Structure Type MOL
InChI Key OYRNUVYEOVJEPD-NDEPHWFRSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
6.12
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.39
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 C28H33NO5
MW 463.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.39

Activity Summary

IC50 6 meas. best 7.82
EC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 9.0 9.0 1.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 9.0 9.0 1.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.82 7.82 15.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.75 7.75 18.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.01 5.01 9682.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 1.0 nM 9.0 Transcriptional activation of reporter assay by human Peroxisome proliferator ac... 15115385
Peroxisome proliferator-activated receptor gamma EC50 = 1.0 nM 9.0 Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cell... 15115385
Peroxisome proliferator-activated receptor gamma IC50 = 15.0 nM 7.82 Displacement of PPARgamma agonist from human PPAR gamma receptor 15115385
Peroxisome proliferator-activated receptor gamma IC50 = 15.0 nM 7.82 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 18.0 nM 7.75 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 17.99 nM 7.75 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta IC50 = 9688.0 nM 5.01 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor delta IC50 = 9682.78 nM 5.01 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 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