Compound Detail

CHEMBL271225

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CC(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL271225
Phase	Preclinical
Structure Type	MOL
InChI Key	GNCWXHHRBZYERE-OALUTQOASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.5

MW (Da)

3.81

ALogP

HBA

HBD

66.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neprilysin CHEMBL1944	Ki	9.55	9.55	0.3	1
Angiotensin-converting enzyme 2 CHEMBL3736	Ki	8.85	8.85	1.4	1
Angiotensin-converting enzyme CHEMBL1808	Ki	8.49	8.49	3.2	1
Carboxypeptidase A1 CHEMBL2088	Ki	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neprilysin	Ki	=	0.28	nM	9.55	Inhibition of human recombinant NEP by fluorescence assay	18078750
Angiotensin-converting enzyme 2	Ki	=	1.4	nM	8.85	Inhibition of human recombinant ACE2 by fluorescence assay	18078750
Angiotensin-converting enzyme	Ki	=	3.2	nM	8.49	Inhibition of human recombinant ACE by fluorescence assay	18078750
Carboxypeptidase A1	Ki	=	11000.0	nM	4.96	Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay	18078750

PubMed	DOI	Target Context	# Activities
18078750	10.1016/j.bmcl.2007.11.048	Angiotensin-converting enzyme 2	1
18078750	10.1016/j.bmcl.2007.11.048	Angiotensin-converting enzyme	1
18078750	10.1016/j.bmcl.2007.11.048	Neprilysin	1
18078750	10.1016/j.bmcl.2007.11.048	Carboxypeptidase A1	1

Data from ChEMBL 36 via Core Engine