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Compound Detail

CHEMBL235659

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CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235659
Phase Preclinical
Structure Type MOL
InChI Key QFXOFAZGWOMTPP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
2.80
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.75
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 C21H20F3N3O3
MW 419.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

IC50 2 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 10.7 10.54 0.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 0.02 nM 10.7 Inhibition of human gamma secretase assessed as amyloid-beta40 peptide productio... 17869099
Gamma-secretase IC50 = 0.042 nM 10.38 Inhibition of human gamma secretase in HEK293 cells by reporter gene assay 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 2

Data from ChEMBL 36 via Core Engine