Compound Detail

CHEMBL402987

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O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)CCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL402987
Phase	Preclinical
Structure Type	MOL
InChI Key	SMBDWEURJAAOAQ-GOTSBHOMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.6

MW (Da)

4.40

ALogP

HBA

HBD

66.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neprilysin CHEMBL1944	Ki	8.59	8.59	2.6	1
Angiotensin-converting enzyme CHEMBL1808	Ki	7.03	7.03	93.0	1
Angiotensin-converting enzyme 2 CHEMBL3736	Ki	6.07	6.07	860.0	1
Carboxypeptidase A1 CHEMBL2088	Ki	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neprilysin	Ki	=	2.6	nM	8.59	Inhibition of human recombinant NEP by fluorescence assay	18078750
Angiotensin-converting enzyme	Ki	=	93.0	nM	7.03	Inhibition of human recombinant ACE by fluorescence assay	18078750
Angiotensin-converting enzyme 2	Ki	=	860.0	nM	6.07	Inhibition of human recombinant ACE2 by fluorescence assay	18078750
Carboxypeptidase A1	Ki	=	5000.0	nM	5.3	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