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Compound Detail

CHEMBL5744640

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CN1C(=N)N[C@](C)(c2cc(Nc3cccc4c3OC(F)(F)O4)ccc2F)CS1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5744640
Phase Preclinical
Structure Type MOL
InChI Key HAAGHIKJWMPFPY-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
2.91
ALogP
6
HBA
3
HBD
103.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F3N4O4S
MW 442.42
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.91

Activity Summary

Ki 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 Ki 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 Ki = 42.0 nM 7.38 BACE-1 Ki Assay (BACE-1 HTRF FRET Assay): The following reagents were used in th... -

Data from ChEMBL 36 via Core Engine