Compound Detail

CHEMBL221454

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C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL221454
Phase	Preclinical
Structure Type	MOL
InChI Key	VPNIQGRFZCTBEZ-YARURSILSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

578.7

MW (Da)

3.03

ALogP

HBA

HBD

127.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-secretase 1 CHEMBL4822	IC50	7.82	7.68	15.0	2
Beta-secretase 2 CHEMBL2525	IC50	6.64	6.64	230.0	1
Cathepsin D CHEMBL2581	IC50	5.12	5.12	7620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-secretase 1	IC50	=	15.0	nM	7.82	Inhibition of BACE1	15588077
Beta-secretase 1	IC50	=	29.0	nM	7.54	Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-term...	15588077
Beta-secretase 2	IC50	=	230.0	nM	6.64	Inhibition of BACE2	15588077
Cathepsin D	IC50	=	7620.0	nM	5.12	Inhibition of cathepsin D	15588077

PubMed	DOI	Target Context	# Activities
15588077	10.1021/jm049379g	Beta-secretase 1	2
15588077	10.1021/jm049379g	Unchecked	2
15588077	10.1021/jm049379g	Beta-secretase 2	1
15588077	10.1021/jm049379g	Renin	1
15588077	10.1021/jm049379g	Cathepsin D	1
15588077	10.1021/jm049379g	Beta-secretase (BACE)	1

Data from ChEMBL 36 via Core Engine