Compound Detail

CHEMBL3936953

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CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Br)cc(C#N)c3)cc1C21N=C(C)C(N)=N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3936953
Phase	Preclinical
Structure Type	MOL
InChI Key	BCPJXJSUDZCZSL-TYRCWPPYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.4

MW (Da)

5.10

ALogP

HBA

HBD

83.8

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amyloid-beta precursor protein CHEMBL2487	IC50	9.25	8.995	0.6	2
Beta-secretase 1 CHEMBL4822	IC50	9.15	7.73	0.7	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amyloid-beta precursor protein	IC50	=	0.56	nM	9.25	sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ...	-
Beta-secretase 1	IC50	=	0.7	nM	9.15	Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE...	-
Beta-secretase 1	IC50	=	0.7	nM	9.15	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-
Beta-secretase 1	IC50	=	1.8	nM	8.74	Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE...	-
Amyloid-beta precursor protein	IC50	=	1.8	nM	8.74	TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows...	-
Beta-secretase 1	IC50	=	1.8	nM	8.74	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-
Beta-secretase 1	IC50	=	4950.0	nM	5.3	TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll...	-
Beta-secretase 1	IC50	=	4950.0	nM	5.3	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-

Data from ChEMBL 36 via Core Engine