Compound Detail

CHEMBL318096

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C[C@@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL318096
Phase	Preclinical
Structure Type	MOL
InChI Key	YABBNBJGWCCRTE-SNPRPXQTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.5

MW (Da)

1.50

ALogP

HBA

HBD

86.7

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiotensin-converting enzyme CHEMBL4074	IC50	7.8	7.8	16.0	2
Neprilysin CHEMBL3369	IC50	6.83	6.83	149.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiotensin-converting enzyme	IC50	=	16.0	nM	7.8	In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung...	8558518
Angiotensin-converting enzyme	IC50	=	16.0	nM	7.8	In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isola...	9925736
Neprilysin	IC50	=	149.0	nM	6.83	In vitro inhibition of purified rat kidney Neutral endopeptidase.	8558518
Neprilysin	IC50	=	149.0	nM	6.83	In vitro inhibitory activity against purified rat kidney neutral endopeptidase (...	9925736

PubMed	DOI	Target Context	# Activities
8558518	10.1021/jm950677a	Neprilysin	1
8558518	10.1021/jm950677a	Angiotensin-converting enzyme	1
9925736	10.1021/jm980542f	Angiotensin-converting enzyme	1
9925736	10.1021/jm980542f	Neprilysin	1
9925736	10.1021/jm980542f	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine