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Compound Detail

CHEMBL148797

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Cc1cc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148797
Phase Preclinical
Structure Type MOL
InChI Key OBEYMPYDVQYKGH-YTTGMZPUSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
6.28
ALogP
6
HBA
2
HBD
93.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H31N3O4
MW 545.64
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.10

Activity Summary

EC50 3 meas. best 8.97
Ki 2 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.97 8.765 1.1 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.75 8.75 1.8 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.76 6.76 173.8 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.18 6.18 660.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 1.072 nM 8.97 Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... 9836621
Peroxisome proliferator-activated receptor gamma Ki = 1.778 nM 8.75 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 2.754 nM 8.56 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... 9836621
Peroxisome proliferator-activated receptor alpha Ki = 173.78 nM 6.76 Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activa... 9836621
Peroxisome proliferator-activated receptor alpha EC50 = 660.69 nM 6.18 In vitro transactivation of Peroxisome proliferator activated receptor alpha. 9836621

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
9836621 10.1021/jm980413z No relevant target 2

Data from ChEMBL 36 via Core Engine