Compound Detail

CHEMBL567893

GRASSYSTATIN A

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COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL567893
Name	GRASSYSTATIN A
Phase	Preclinical
Structure Type	MOL
InChI Key	JZYWSTGTBRHGTL-BIXXXADNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1174.4

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C58H95N9O16
MW	1174.44

Activity Summary

IC50 74 meas. best 9.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin E CHEMBL3092	IC50	9.1	7.4143	0.8	7
Cathepsin D CHEMBL2581	IC50	7.58	6.6086	26.0	7
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	5.91	5.455	1230.0	2
Stromelysin-3 CHEMBL2867	IC50	5.3	5.3	5000.0	1
Matrilysin CHEMBL4073	IC50	5.3	5.3	5000.0	1
Stromelysin-2 CHEMBL4270	IC50	5.3	5.3	5000.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.3	5.3	5000.0	1
Caspase-8 CHEMBL3776	IC50	5.3	5.3	5000.0	1
Macrophage metalloelastase CHEMBL4393	IC50	5.3	5.3	5000.0	1
Caspase-7 CHEMBL3468	IC50	5.3	5.3	5000.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.3	5.3	5000.0	1
Interstitial collagenase CHEMBL332	IC50	5.3	5.3	5000.0	1
Caspase-6 CHEMBL3308	IC50	5.3	5.3	5000.0	1
Neutrophil collagenase CHEMBL4588	IC50	5.3	5.3	5000.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	5.3	5.3	5000.0	1
Caspase-5 CHEMBL3131	IC50	5.3	5.3	5000.0	1
Caspase-3 CHEMBL2334	IC50	5.3	5.3	5000.0	1
Caspase-4 CHEMBL1075276	IC50	5.3	5.3	5000.0	1
Caspase-14 CHEMBL5991	IC50	5.3	5.3	5000.0	1
Caspase-10 CHEMBL5037	IC50	5.3	5.3	5000.0	1
Caspase-4 CHEMBL2226	IC50	5.3	5.3	5000.0	1
Caspase-9 CHEMBL2273	IC50	5.3	5.3	5000.0	1
Stromelysin-1 CHEMBL283	IC50	5.3	5.3	5000.0	1
Caspase-2 CHEMBL4884	IC50	5.3	5.3	5000.0	1
Collagenase 3 CHEMBL280	IC50	5.3	5.3	5000.0	1
Caspase-1 CHEMBL4801	IC50	5.3	5.3	5000.0	1
Beta-secretase 1 CHEMBL4822	IC50	5.0	5.0	10000.0	1
Kallikrein-5 CHEMBL4447	IC50	5.0	5.0	10000.0	1
Kallikrein-8 CHEMBL4812	IC50	5.0	5.0	10000.0	1
Tryptase gamma CHEMBL4955	IC50	5.0	5.0	10000.0	1
Kallikrein-4 CHEMBL4446	IC50	5.0	5.0	10000.0	1
Dipeptidyl peptidase 8 CHEMBL4657	IC50	5.0	5.0	10000.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	5.0	5.0	10000.0	1
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	1
Disintegrin and metalloproteinase domain-containing protein 9 CHEMBL5982	IC50	5.0	4.67	10000.0	2
Papain CHEMBL4779	IC50	5.0	5.0	10000.0	1
Cathepsin Z CHEMBL4160	IC50	5.0	5.0	10000.0	1
Dipeptidyl peptidase 9 CHEMBL4793	IC50	5.0	5.0	10000.0	1
Dipeptidyl peptidase 4 CHEMBL284	IC50	5.0	5.0	10000.0	1
Plasminogen CHEMBL1801	IC50	5.0	5.0	10000.0	1
Angiotensin-converting enzyme CHEMBL1808	IC50	5.0	5.0	10000.0	1
Plasma kallikrein CHEMBL2000	IC50	5.0	5.0	10000.0	1
Prothrombin CHEMBL204	IC50	5.0	5.0	10000.0	1
Pro-cathepsin H CHEMBL2225	IC50	5.0	5.0	10000.0	1
Dipeptidyl peptidase 1 CHEMBL2252	IC50	5.0	5.0	10000.0	1
Coagulation factor X CHEMBL244	IC50	5.0	5.0	10000.0	1
Tryptase beta-1 CHEMBL2617	IC50	5.0	5.0	10000.0	1
Cathepsin K CHEMBL268	IC50	5.0	5.0	10000.0	2
Coagulation factor XI CHEMBL2820	IC50	5.0	5.0	10000.0	1
Cathepsin B CHEMBL4072	IC50	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin E	IC50	=	0.8	nM	9.1	Inhibition of cathepsin E by fluorescence assay	23181502
Cathepsin E	IC50	=	0.8	nM	9.1	Inhibition of cathepsin E using MCA-KPILFFRLK(Dnp)-D-R-NH2 as substrate incubate...	22748705
Cathepsin E	IC50	=	0.9	nM	9.05	Inhibition of recombinant human C-terminal His10-tagged cathepsin E (Gln18 to Pr...	29087712
Cathepsin E	IC50	=	0.886	nM	9.05	Inhibition of cathepsin E	19715320
Cathepsin D	IC50	=	26.5	nM	7.58	Inhibition of cathepsin D	19715320
Cathepsin D	IC50	=	26.0	nM	7.58	Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-L...	29087712
Cathepsin D	IC50	=	40.0	nM	7.4	Inhibition of cathepsin D using MCA-KPILFFRLK(Dnp)-D-R-NH2 as substrate incubate...	22748705
Cathepsin D	IC50	=	40.0	nM	7.4	Inhibition of cathepsin D by fluorescence assay	23181502
Cathepsin D	IC50	=	1000.0	nM	6.0	Inhibition of cathepsin D in human MCF7 cells by fluorescence assay	19715320
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	1230.0	nM	5.91	Inhibition of TACE	19715320
Cathepsin D	IC50	=	5000.0	nM	5.3	Inhibition of cathepsin D in human MCF7 cells treated for 1 hr measured after wa...	19715320
Cathepsin E	IC50	=	5000.0	nM	5.3	Inhibition of cathepsin E in human MCF7 cells treated for 1 hr measured after wa...	19715320
Cathepsin E	IC50	=	5000.0	nM	5.3	Inhibition of cathepsin E in human MCF7 cells by fluorescence assay	19715320
Stromelysin-3	IC50	=	5000.0	nM	5.3	Inhibition of MMP11 catalytic domain after 10 to 15 mins by fluorescence assay	19715320
Stromelysin-2	IC50	=	5000.0	nM	5.3	Inhibition of MMP10 catalytic domain after 10 to 15 mins by fluorescence assay	19715320
Neutrophil collagenase	IC50	=	5000.0	nM	5.3	Inhibition of MMP8 catalytic domain after 10 to 15 mins by fluorescence assay	19715320
Matrilysin	IC50	=	5000.0	nM	5.3	Inhibition of MMP7 after 10 to 15 mins by fluorescence assay	19715320
Stromelysin-1	IC50	=	5000.0	nM	5.3	Inhibition of MMP3 after 10 to 15 mins by fluorescence assay	19715320
Matrix metalloproteinase-9	IC50	=	5000.0	nM	5.3	Inhibition of MMP9 catalytic domain after 10 to 15 mins by fluorescence assay	19715320
72 kDa type IV collagenase	IC50	=	5000.0	nM	5.3	Inhibition of MMP2 after 10 to 15 mins by fluorescence assay	19715320

Literature References

PubMed	DOI	Target Context	# Activities
19715320	10.1021/jm9009394	Cathepsin D	8
19715320	10.1021/jm9009394	Cathepsin E	8
19715320	10.1021/jm9009394	Disintegrin and metalloproteinase domain-containing protein 17	5
19715320	10.1021/jm9009394	Caspase-4	4
19715320	10.1021/jm9009394	Cathepsin K	4
19715320	10.1021/jm9009394	NON-PROTEIN TARGET	4
19715320	10.1021/jm9009394	Molecular identity unknown	4
19715320	10.1021/jm9009394	Unchecked	3
19715320	10.1021/jm9009394	Disintegrin and metalloproteinase domain-containing protein 9	3
19715320	10.1021/jm9009394	Disintegrin and metalloproteinase domain-containing protein 10	3
19715320	10.1021/jm9009394	Kallikrein-4	2
19715320	10.1021/jm9009394	Tryptase beta-1	2
19715320	10.1021/jm9009394	Plasma kallikrein	2
19715320	10.1021/jm9009394	Kallikrein-8	2
19715320	10.1021/jm9009394	Kallikrein-5	2
19715320	10.1021/jm9009394	Coagulation factor X	2
19715320	10.1021/jm9009394	Chymotrypsin-like elastase family member 1	2
19715320	10.1021/jm9009394	Vitamin K-dependent protein C	2
19715320	10.1021/jm9009394	Dipeptidyl peptidase 9	2
19715320	10.1021/jm9009394	Dipeptidyl peptidase 8	2

Data from ChEMBL 36 via Core Engine