Compound Detail

CHEMBL404117

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O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404117
Phase	Preclinical
Structure Type	MOL
InChI Key	VVPLZIBCVXZTPQ-PMACEKPBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.5

MW (Da)

3.95

ALogP

HBA

HBD

66.4

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiotensin-converting enzyme 2 CHEMBL3736	Ki	8.74	8.74	1.8	1
Neprilysin CHEMBL1944	Ki	7.42	7.42	38.0	1
Angiotensin-converting enzyme CHEMBL1808	Ki	6.16	6.16	700.0	1
Carboxypeptidase A1 CHEMBL2088	Ki	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiotensin-converting enzyme 2	Ki	=	1.8	nM	8.74	Inhibition of human recombinant ACE2 by fluorescence assay	18078750
Neprilysin	Ki	=	38.0	nM	7.42	Inhibition of human recombinant NEP by fluorescence assay	18078750
Angiotensin-converting enzyme	Ki	=	700.0	nM	6.16	Inhibition of human recombinant ACE by fluorescence assay	18078750
Carboxypeptidase A1	Ki	=	12000.0	nM	4.92	Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay	18078750

PubMed	DOI	Target Context	# Activities
18078750	10.1016/j.bmcl.2007.11.048	Unchecked	2
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