Compound Detail

CHEMBL3653723

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CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)C(CC)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3653723
Phase	Preclinical
Structure Type	MOL
InChI Key	CGJQMXWLLKPNOI-JZGZJDTKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.6

MW (Da)

4.63

ALogP

HBA

HBD

72.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amyloid-beta precursor protein CHEMBL2487	IC50	9.09	8.895	0.8	2
Beta-secretase 1 CHEMBL4822	IC50	8.92	7.54	1.2	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amyloid-beta precursor protein	IC50	=	0.81	nM	9.09	sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ...	-
Beta-secretase 1	IC50	=	1.2	nM	8.92	Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE...	-
Beta-secretase 1	IC50	=	1.2	nM	8.92	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-
Beta-secretase 1	IC50	=	2.0	nM	8.7	Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE...	-
Amyloid-beta precursor protein	IC50	=	2.0	nM	8.7	TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows...	-
Beta-secretase 1	IC50	=	2.0	nM	8.7	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-
Beta-secretase 1	IC50	=	9970.0	nM	5.0	TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll...	-
Beta-secretase 1	IC50	=	9970.0	nM	5.0	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-

Data from ChEMBL 36 via Core Engine