Compound Detail

CHEMBL398726

LYNGBYASTATIN 7

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C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL398726
Name	LYNGBYASTATIN 7
Phase	Preclinical
Structure Type	MOL
InChI Key	DZIGKKCSWPSVIO-SWEGFNRNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

947.1

MW (Da)

0.72

ALogP

HBA

HBD

296.0

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C48H66N8O12
MW	947.10
Aromatic Rings	2
Heavy Atoms	68
NP-Likeness	1.00

Activity Summary

IC50 12 meas. best 9.07

EC50 1 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil elastase CHEMBL248	IC50	9.07	7.95	0.8	4
Kallikrein-7 CHEMBL2443	IC50	8.51	8.51	3.1	1
Unchecked CHEMBL612545	IC50	8.08	6.9133	8.3	6
BEAS-2B CHEMBL4296403	EC50	7.7	7.7	20.0	1
Pancreatic elastase CHEMBL2096984	IC50	5.6	5.6	2500.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	2.0	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil elastase	IC50	=	0.85	nM	9.07	Inhibition of elastase in human neutrophil using MeOSuc-AAPV-AMC as substrate by...	33002682
Kallikrein-7	IC50	=	3.1	nM	8.51	Inhibition of human recombinant kallikrein 7 (23 to 252 residues) using MCA-RPKP...	33002682
Unchecked	IC50	=	8.3	nM	8.08	Inhibition of pig elastase	17910513
Unchecked	IC50	=	8.3	nM	8.08	Inhibition of bovine alpha chymotrypsin	18693761
BEAS-2B	EC50	=	20.0	nM	7.7	Cytoprotective activity in human BEAS2B cells assessed as reduction in HNE-induc...	32292544
Neutrophil elastase	IC50	=	23.0	nM	7.64	Inhibition of human neutrophil elastase assessed as proteolysis using N-(methoxy...	23350733
Neutrophil elastase	IC50	=	28.0	nM	7.55	Inhibition of elastase in human neutrophil using N-(OMe-succinyl)-Ala-Ala-Pro-Va...	33002682
Neutrophil elastase	IC50	=	29.0	nM	7.54	Inhibition of human neutrophil elastase using N-(OMe-succinyl)-Ala-Ala-Pro-Val-p...	32292544
Unchecked	IC50	=	30.0	nM	7.52	Inhibition of porcine pancreatic elastase assessed as proteolysis using N-succin...	23350733
Unchecked	IC50	=	314.0	nM	6.5	Inhibition of bovine pancreatic chymotrypsin assessed as proteolysis using N-suc...	23350733
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of human pancreatic chymotrypsin assessed as proteolysis using N-succ...	23350733
Unchecked	IC50	=	2500.0	nM	5.6	Inhibition of bovine alpha chymotrypsin	17910513
Pancreatic elastase	IC50	=	2500.0	nM	5.6	Inhibition of pig pancreatic elastase	18693761

Literature References

PubMed	DOI	Target Context	# Activities
17910513	10.1021/np0702436	Unchecked	3
23350733	10.1021/jm3017305	Unchecked	3
32292544	10.1021/acsmedchemlett.9b00473	ADMET	3
33002682	10.1016/j.bmc.2020.115756	Neutrophil elastase	3
18693761	10.1021/np8002172	Unchecked	2
32292544	10.1021/acsmedchemlett.9b00473	BEAS-2B	2
33002682	10.1016/j.bmc.2020.115756	Kallikrein-7	2
18693761	10.1021/np8002172	Pancreatic elastase	1
23350733	10.1021/jm3017305	Neutrophil elastase	1
32292544	10.1021/acsmedchemlett.9b00473	Neutrophil elastase	1

Data from ChEMBL 36 via Core Engine