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Compound Detail

CHEMBL66206

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

Basic Information

ChEMBL ID CHEMBL66206
Phase Preclinical
Structure Type MOL
InChI Key DBLOTXLMFNXDEW-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.51
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO5
MW 381.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.87

Activity Summary

IC50 4 meas. best 5.84
EC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.3 6.22 500.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.84 5.8 1445.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.69 5.69 2059.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.59 5.555 2570.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 500.0 nM 6.3 Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by... 23084275
Peroxisome proliferator-activated receptor alpha EC50 = 717.0 nM 6.14 Binding affinity at human PPAR alpha 11405642
Peroxisome proliferator-activated receptor alpha IC50 = 1445.0 nM 5.84 Binding affinity towards human peroxidase proliferator activated receptor alpha ... 11405642
Peroxisome proliferator-activated receptor alpha IC50 = 1736.0 nM 5.76 Binding affinity towards peroxisome proliferator activated receptor alpha 16220969
Peroxisome proliferator-activated receptor gamma EC50 = 2059.0 nM 5.69 Binding affinity at human PPAR gamma 11405642
Peroxisome proliferator-activated receptor gamma IC50 = 2570.0 nM 5.59 Binding affinity towards peroxisome proliferator activated receptor gamma 16220969
Peroxisome proliferator-activated receptor gamma IC50 = 3017.0 nM 5.52 Binding affinity at human peroxidase proliferator activated receptor gamma (hPPA... 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
23084275 10.1016/j.bmcl.2012.09.092 Mus musculus 3
16220969 10.1021/jm058225d Peroxisome proliferator-activated receptor alpha 1
16220969 10.1021/jm058225d Peroxisome proliferator-activated receptor gamma 1
23084275 10.1016/j.bmcl.2012.09.092 Peroxisome proliferator-activated receptor gamma 1
23084275 10.1016/j.bmcl.2012.09.092 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine