Compound Detail

CHEMBL269997

Enter ChEMBL ID:

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

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL269997
Phase	Preclinical
Structure Type	MOL
InChI Key	PRAUQXGSSFLOAP-ROUUACIJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.5

MW (Da)

3.42

ALogP

HBA

HBD

66.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiotensin-converting enzyme 2 CHEMBL3736	Ki	8.82	8.82	1.5	1
Neprilysin CHEMBL1944	Ki	7.89	7.89	13.0	1
Angiotensin-converting enzyme CHEMBL1808	Ki	6.7	6.7	200.0	1
Carboxypeptidase A1 CHEMBL2088	Ki	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiotensin-converting enzyme 2	Ki	=	1.5	nM	8.82	Inhibition of human recombinant ACE2 by fluorescence assay	18078750
Neprilysin	Ki	=	13.0	nM	7.89	Inhibition of human recombinant NEP by fluorescence assay	18078750
Angiotensin-converting enzyme	Ki	=	200.0	nM	6.7	Inhibition of human recombinant ACE by fluorescence assay	18078750
Carboxypeptidase A1	Ki	=	17000.0	nM	4.77	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