Compound Detail

CHEMBL3259832

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CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(=N)N3)s2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3259832
Phase	Preclinical
Structure Type	MOL
InChI Key	VKVMIZCLMUKTTA-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.9

MW (Da)

2.85

ALogP

HBA

HBD

86.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 9.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-secretase 2 CHEMBL2525	Ki	9.43	9.43	0.4	4
Beta-secretase 1 CHEMBL4822	Ki	8.62	8.62	2.4	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-secretase 2	Ki	=	0.37	nM	9.43	HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in...	-
Beta-secretase 2	Ki	=	0.37	nM	9.43	HTRF assay: Inhibitor IC50s at purified human autoBACE-2 were determined in a ti...	-
Beta-secretase 2	Ki	=	0.37	nM	9.43	HTRF assay: Inhibitor IC50s at purified human autoBACE-2 were determined in a ti...	-
Beta-secretase 2	Ki	=	0.37	nM	9.43	HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in...	-
Beta-secretase 1	Ki	=	2.4	nM	8.62	Inhibition of recombinant human BACE1 using MBP-C125Swe as substrate by ELISA	24704031
Beta-secretase 1	Ki	=	2.387	nM	8.62	Homogeneous Time-Resolved FRET Assay: The protocol that was used to determine th...	-
Beta-secretase 1	Ki	=	2.387	nM	8.62	HTRF FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC...	-

PubMed	DOI	Target Context	# Activities
24704031	10.1016/j.bmcl.2014.03.025	Caco-2	2
24704031	10.1016/j.bmcl.2014.03.025	Rattus norvegicus	1
24704031	10.1016/j.bmcl.2014.03.025	Beta-secretase 1	1

Data from ChEMBL 36 via Core Engine