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Compound Detail

CHEMBL267226

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C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267226
Phase Preclinical
Structure Type MOL
InChI Key XVAVMJOGVXZLFO-CISYCMJJSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.12
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O4
MW 429.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 5.82 5.695 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 1500.0 nM 5.82 Inhibition of human gamma secretase in HEK293 cells by reporter gene assay 17869099
Gamma-secretase IC50 = 2700.0 nM 5.57 Inhibition of human gamma secretase assessed as amyloid-beta40 peptide productio... 17869099

Literature References

PubMed DOI Target Context # Activities
17869099 10.1016/j.bmcl.2007.07.078 Gamma-secretase 2
17869099 10.1016/j.bmcl.2007.07.078 Liver microsomes 1

Data from ChEMBL 36 via Core Engine