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Compound Detail

CHEMBL235869

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

Basic Information

ChEMBL ID CHEMBL235869
Phase Preclinical
Structure Type MOL
InChI Key RNMFABUEABNDQC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
3.19
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F3N3O3
MW 433.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 10.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 10.62 10.525 0.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 0.024 nM 10.62 Inhibition of human gamma secretase in HEK293 cells by reporter gene assay 17869099
Gamma-secretase IC50 = 0.037 nM 10.43 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

Data from ChEMBL 36 via Core Engine