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Compound Detail

CHEMBL356382

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COc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356382
Phase Preclinical
Structure Type MOL
InChI Key DOQLVUGDHRFJIU-YTTGMZPUSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

576.6
MW (Da)
6.62
ALogP
7
HBA
2
HBD
110.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H32N2O6
MW 576.65
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -0.77

Activity Summary

EC50 5 meas. best 9.22
Ki 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 9.22 9.0633 0.6 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.96 8.96 1.1 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.97 6.97 107.2 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.41 6.41 389.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 0.6026 nM 9.22 Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 0.6026 nM 9.22 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma Ki = 1.096 nM 8.96 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 1.778 nM 8.75 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... 9836621
Peroxisome proliferator-activated receptor alpha Ki = 107.15 nM 6.97 Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activa... 9836621
Peroxisome proliferator-activated receptor alpha EC50 = 389.05 nM 6.41 In vitro transactivation of Peroxisome proliferator activated receptor alpha. 9836621
Peroxisome proliferator-activated receptor alpha EC50 = 389.05 nM 6.41 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -

Literature References

PubMed DOI Target Context # Activities
9836621 10.1021/jm980413z Peroxisome proliferator-activated receptor gamma 3
9836621 10.1021/jm980413z Peroxisome proliferator-activated receptor alpha 2
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor gamma 1
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine