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Compound Detail

CHEMBL3982593

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C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CSCC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3982593
Phase Preclinical
Structure Type MOL
InChI Key FFXBFKVOFDJCHR-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
2.66
ALogP
6
HBA
2
HBD
104.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16FN5OS
MW 369.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 10.96 10.96 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 0.011 nM 10.96 Cellular Aβ-Lowering Assay: The Abeta 40 AlphaLISA Assay can be used. The HEK293... -

Data from ChEMBL 36 via Core Engine