Compound Detail

CHEMBL3653722

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCC1=NC2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1C[C@]21CC[C@@H](OC)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3653722
Phase	Preclinical
Structure Type	MOL
InChI Key	QRKMJBIQBFXXFC-AHLJTMJASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.0

MW (Da)

4.91

ALogP

HBA

HBD

72.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-secretase 1 CHEMBL4822	IC50	8.54	7.19	2.9	6
Amyloid-beta precursor protein CHEMBL2487	IC50	8.47	8.355	3.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-secretase 1	IC50	=	2.9	nM	8.54	Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE...	-
Beta-secretase 1	IC50	=	2.9	nM	8.54	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-
Amyloid-beta precursor protein	IC50	=	3.4	nM	8.47	sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ...	-
Beta-secretase 1	IC50	=	5.7	nM	8.24	Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE...	-
Amyloid-beta precursor protein	IC50	=	5.7	nM	8.24	TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows...	-
Beta-secretase 1	IC50	=	5.7	nM	8.24	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-
Beta-secretase 1	IC50	=	16300.0	nM	4.79	TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll...	-
Beta-secretase 1	IC50	=	16300.0	nM	4.79	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-

Data from ChEMBL 36 via Core Engine