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Compound Detail

CHEMBL5760279

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CN1C(=N)N[C@](C)(c2cccc(Nc3ccccc3C#N)n2)CS1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5760279
Phase Preclinical
Structure Type MOL
InChI Key VVOYRJHHYOAHHJ-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
1.71
ALogP
6
HBA
3
HBD
122.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N6O2S
MW 370.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.29

Activity Summary

Ki 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 Ki 6.29 6.29 514.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 Ki = 514.0 nM 6.29 BACE-1 Ki Assay (BACE-1 HTRF FRET Assay): The following reagents were used in th... -

Data from ChEMBL 36 via Core Engine