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Compound Detail

CHEMBL5832184

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COc1cccnc1Nc1cc([C@]2(C)CS(=O)(=O)N(C)C(=N)N2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5832184
Phase Preclinical
Structure Type MOL
InChI Key NRLULZOVQQDQNT-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
1.24
ALogP
7
HBA
3
HBD
120.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N6O3S
MW 376.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.64

Activity Summary

Ki 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 Ki 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 Ki = 41.0 nM 7.39 BACE-1 Ki Assay (BACE-1 HTRF FRET Assay): The following reagents were used in th... -

Data from ChEMBL 36 via Core Engine