Compound Detail

CHEMBL3959097

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CO[C@H]1CC[C@]2(CC1)Cc1ccc(OCCC(F)(F)F)cc1C21N=C(C)C(N)=N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3959097
Phase	Preclinical
Structure Type	MOL
InChI Key	JJEORDNWHQBLEW-PRESFXJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.4

MW (Da)

4.13

ALogP

HBA

HBD

69.2

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amyloid-beta precursor protein CHEMBL2487	IC50	9.22	8.3325	0.6	4
Beta-secretase 1 CHEMBL4822	IC50	8.12	7.43	7.5	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amyloid-beta precursor protein	IC50	=	0.6	nM	9.22	Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS a...	-
Amyloid-beta precursor protein	IC50	=	0.63	nM	9.2	sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ...	-
Beta-secretase 1	IC50	=	7.5	nM	8.12	Diluted TR-FRET Assay: TR-FRET Assay: The beta -secretase enzyme used in the TR-...	-
Beta-secretase 1	IC50	=	22.0	nM	7.66	TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll...	-
Amyloid-beta precursor protein	IC50	=	22.0	nM	7.66	TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows...	-
Beta-secretase 1	IC50	=	22.0	nM	7.66	FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)...	-
Amyloid-beta precursor protein	IC50	=	56.0	nM	7.25	Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS a...	-
Beta-secretase 1	IC50	=	530.0	nM	6.28	TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as fol...	-

Data from ChEMBL 36 via Core Engine