Compound Detail

CHEMBL287896

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C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL287896
Phase	Preclinical
Structure Type	MOL
InChI Key	YSFYVNRABGRTNY-UBHSHLNASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

350.4

MW (Da)

1.11

ALogP

HBA

HBD

86.7

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H22N2O4S
MW	350.44
Aromatic Rings	1
Heavy Atoms	24
NP-Likeness	-0.48

Activity Summary

IC50 14 meas. best 9.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Angiotensin-converting enzyme CHEMBL2625	IC50	9.52	9.52	0.3	1
Neprilysin CHEMBL3768	IC50	8.42	8.42	3.8	1
Angiotensin-converting enzyme CHEMBL1808	IC50	7.52	7.52	30.0	3
Angiotensin-converting enzyme CHEMBL4074	IC50	7.52	7.52	30.0	3
Neprilysin CHEMBL1944	IC50	6.4	6.4	400.0	3
Neprilysin CHEMBL3369	IC50	6.4	6.4	400.0	3

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.75	hr	Rattus norvegicus
T1/2	0.75	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Angiotensin-converting enzyme	IC50	=	0.3	nM	9.52	Inhibitory activity against angiotensin I converting enzyme	8632427
Neprilysin	IC50	=	3.8	nM	8.42	Inhibitory activity was tested against neutral endopeptidase	8632427
Angiotensin-converting enzyme	IC50	=	30.0	nM	7.52	Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)	-
Angiotensin-converting enzyme	IC50	=	30.0	nM	7.52	In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung...	8558518
Angiotensin-converting enzyme	IC50	=	30.0	nM	7.52	In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using H...	-
Angiotensin-converting enzyme	IC50	=	30.0	nM	7.52	In vitro inhibition of ACE (Angiotensin I converting enzyme) isolated from rabbi...	9171867
Angiotensin-converting enzyme	IC50	=	30.0	nM	7.52	Inhibitory concentration against angiotensin I converting enzyme	16220969
Angiotensin-converting enzyme	IC50	=	30.0	nM	7.52	Inhibition of angiotensin-converting enzyme (unknown origin)	27690430
Neprilysin	IC50	=	400.0	nM	6.4	Tested in vitro for inhibition of neutral endopeptidase (NEP)	-
Neprilysin	IC50	=	400.0	nM	6.4	In vitro inhibition of purified rat kidney Neutral endopeptidase.	8558518
Neprilysin	IC50	=	400.0	nM	6.4	In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric as...	-
Neprilysin	IC50	=	400.0	nM	6.4	In vitro inhibition of neutral endopeptidase purified from rat kidney using fluo...	9171867
Neprilysin	IC50	=	400.0	nM	6.4	Inhibitory concentration against neutral endopeptidase	16220969
Neprilysin	IC50	=	400.0	nM	6.4	Inhibition of neutral endopeptidase (unknown origin)	27690430

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(01)80372-3	Rattus norvegicus	2
27690430	10.1021/acs.jmedchem.6b01029	Angiotensin-converting enzyme	2
-	10.1016/S0960-894X(01)80371-1	Rattus norvegicus	2
27690430	10.1021/acs.jmedchem.6b01029	Neprilysin	1
-	10.1016/S0960-894X(01)80372-3	Neprilysin	1
16220969	10.1021/jm058225d	Neprilysin	1
16220969	10.1021/jm058225d	Angiotensin-converting enzyme	1
9171867	10.1021/jm970041e	Neprilysin	1
9171867	10.1021/jm970041e	Angiotensin-converting enzyme	1
8632427	10.1021/jm950590p	Angiotensin-converting enzyme	1
8632427	10.1021/jm950590p	Neprilysin	1
-	10.1016/S0960-894X(01)80371-1	Angiotensin-converting enzyme	1
-	10.1016/S0960-894X(01)80371-1	Neprilysin	1
8558518	10.1021/jm950677a	Rattus norvegicus	1
8558518	10.1021/jm950677a	Angiotensin-converting enzyme	1
8558518	10.1021/jm950677a	Neprilysin	1
-	10.1016/S0960-894X(01)80372-3	Angiotensin-converting enzyme	1

Data from ChEMBL 36 via Core Engine