Compound Detail

CHEMBL257026

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O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL257026
Phase	Preclinical
Structure Type	MOL
InChI Key	CSRWDVBETXKASM-SFTDATJTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

4.34

ALogP

HBA

HBD

66.4

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiotensin-converting enzyme 2 CHEMBL3736	Ki	7.19	7.19	65.0	1
Neprilysin CHEMBL1944	Ki	5.89	5.89	1300.0	1
Carboxypeptidase A1 CHEMBL2088	Ki	4.92	4.92	12000.0	1
Angiotensin-converting enzyme CHEMBL1808	Ki	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiotensin-converting enzyme 2	Ki	=	65.0	nM	7.19	Inhibition of human recombinant ACE2 by fluorescence assay	18078750
Neprilysin	Ki	=	1300.0	nM	5.89	Inhibition of human recombinant NEP by fluorescence assay	18078750
Carboxypeptidase A1	Ki	=	12000.0	nM	4.92	Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay	18078750
Angiotensin-converting enzyme	Ki	=	13000.0	nM	4.89	Inhibition of human recombinant ACE 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