Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4457660

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457660
Phase Preclinical
Structure Type MOL
InChI Key PAUIQZYEWVGKRB-CKDFRHGISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
5.27
ALogP
5
HBA
0
HBD
63.7
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19F3N4O
MW 424.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.56 6.56 275.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 275.0 nM 6.56 Inhibition of gamma secretase in mouse Neuro2 cells expressing endogenous levels... 31122869

Literature References

PubMed DOI Target Context # Activities
31122869 10.1016/j.bmcl.2019.05.023 Unchecked 1

Data from ChEMBL 36 via Core Engine