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Compound Detail

CHEMBL6047284

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COc1ccccc1Nc1cccc([C@]2(C)CS(=O)(=O)N(C)C(=N)N2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6047284
Phase Preclinical
Structure Type MOL
InChI Key RDHIEVYDXQWQHJ-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
2.45
ALogP
5
HBA
3
HBD
94.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O3S
MW 374.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.76

Activity Summary

Ki 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 Ki 7.16 7.16 69.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 Ki = 69.0 nM 7.16 BACE-1 Ki Assay (BACE-1 HTRF FRET Assay): The following reagents were used in th... -

Data from ChEMBL 36 via Core Engine