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Compound Detail

CHEMBL4092600

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C[C@H](Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092600
Phase Preclinical
Structure Type MOL
InChI Key HMPJUJWJRZHLGY-SFHVURJKSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
5.36
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23NO5
MW 429.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

EC50 2 meas. best 7.34
Kd 2 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Kd 9.12 9.12 0.8 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Kd 8.31 8.31 4.9 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.34 7.34 46.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha Kd = 0.75 nM 9.12 Binding affinity to PPARalpha (unknown origin) assessed as thermodynamic dissoci... 28076827
Peroxisome proliferator-activated receptor gamma Kd = 4.9 nM 8.31 Binding affinity to PPARgamma (unknown origin) assessed as thermodynamic dissoci... 28076827
Peroxisome proliferator-activated receptor alpha EC50 = 46.0 nM 7.34 Transactivation of GAL4-fused human PPARalpa LBD expressed in human HepG2 cells ... 28076827
Peroxisome proliferator-activated receptor gamma EC50 = 300.0 nM 6.52 Transactivation of GAL4-fused human PPARgamma LBD expressed in human HepG2 cells... 28076827

Literature References

PubMed DOI Target Context # Activities
28076827 10.1016/j.ejmech.2016.12.047 Peroxisome proliferator-activated receptor alpha 18
28076827 10.1016/j.ejmech.2016.12.047 Peroxisome proliferator-activated receptor gamma 8
28076827 10.1016/j.ejmech.2016.12.047 HT-29 4
28076827 10.1016/j.ejmech.2016.12.047 Peroxisome proliferator-activated receptor delta 3
28076827 10.1016/j.ejmech.2016.12.047 HEK-293T 2
28076827 10.1016/j.ejmech.2016.12.047 Bile acid receptor 1

Data from ChEMBL 36 via Core Engine