Compound Detail

CHEMBL3657420

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COCc1cc(C#N)cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3657420
Phase	Preclinical
Structure Type	MOL
InChI Key	WXWZQOAPXMLOGN-HAOYJSTOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.6

MW (Da)

4.49

ALogP

HBA

HBD

93.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-secretase 1 CHEMBL4822	IC50	8.51	7.1767	3.1	6
Amyloid-beta precursor protein CHEMBL2487	IC50	8.46	8.335	3.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-secretase 1	IC50	=	3.1	nM	8.51	Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE...	-
Beta-secretase 1	IC50	=	3.1	nM	8.51	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-
Amyloid-beta precursor protein	IC50	=	3.5	nM	8.46	sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ...	-
Beta-secretase 1	IC50	=	6.1	nM	8.21	Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE...	-
Amyloid-beta precursor protein	IC50	=	6.1	nM	8.21	TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows...	-
Beta-secretase 1	IC50	=	6.1	nM	8.21	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-
Beta-secretase 1	IC50	=	15400.0	nM	4.81	TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll...	-
Beta-secretase 1	IC50	=	15400.0	nM	4.81	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-

Data from ChEMBL 36 via Core Engine