Compound Detail

CHEMBL87563

GABEXATE

🧪 Phase III

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🧪 Phase III

CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL87563
Name	GABEXATE
Phase	Phase III
Structure Type	MOL
InChI Key	YKGYIDJEEQRWQH-UHFFFAOYSA-N

Known Names

Gabexate Gabexato

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

321.4

MW (Da)

1.81

ALogP

HBA

HBD

114.5

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

USAN Stem

gab-

Extended Properties

Molecular Formula	C16H23N3O4
MW	321.38
Aromatic Rings	1
Heavy Atoms	23
NP-Likeness	-0.14

Indications

Liver Diseases

Activity Summary

IC50 12 meas. best 6.89

Ki 4 meas. best 7.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.14	7.14	72.0	1
Transmembrane protease serine 2 CHEMBL1795140	IC50	6.89	6.89	130.0	1
Serine protease hepsin CHEMBL2079849	IC50	6.42	6.42	383.0	1
Urokinase-type plasminogen activator CHEMBL3286	IC50	6.37	6.37	431.0	1
Multidrug and toxin extrusion protein 1 CHEMBL1743126	IC50	6.3	6.3	500.0	1
Prothrombin CHEMBL204	IC50	6.16	6.16	687.0	1
Solute carrier family 22 member 2 CHEMBL1743122	IC50	6.05	6.05	900.0	1
Plasma kallikrein CHEMBL2000	IC50	5.87	5.87	1350.0	1
Plasminogen CHEMBL1801	IC50	5.81	5.81	1550.0	1
Plasminogen CHEMBL1801	Ki	5.72	5.72	1900.0	1
Coagulation factor XII CHEMBL2821	Ki	5.54	5.54	2920.0	1
Coagulation factor X CHEMBL244	IC50	5.34	5.34	4610.0	1
Unchecked CHEMBL612545	IC50	5.15	5.15	7120.0	1
Multidrug and toxin extrusion protein 2 CHEMBL1743127	IC50	4.97	4.97	10800.0	1
Tissue-type plasminogen activator CHEMBL1873	IC50	4.81	4.81	15360.0	1
Amine oxidase [copper-containing] 3 CHEMBL4592	Ki	4.57	4.57	27000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	72.0	nM	7.14	Inhibition of bovine trypsin using chromogenic substrate by Lineweaver-Burk anal...	32883641
Transmembrane protease serine 2	IC50	=	130.0	nM	6.89	Inhibition of human TMPRSS2	37981443
Serine protease hepsin	IC50	=	383.0	nM	6.42	Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid...	29701962
Urokinase-type plasminogen activator	IC50	=	431.0	nM	6.37	Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para...	26575094
Multidrug and toxin extrusion protein 1	IC50	=	500.0	nM	6.3	Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1...	23241029
Prothrombin	IC50	=	687.0	nM	6.16	Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-pNA-HCl as substrate m...	26575094
Solute carrier family 22 member 2	IC50	=	900.0	nM	6.05	Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 ...	23241029
Plasma kallikrein	IC50	=	1350.0	nM	5.87	Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA-2HCl as substrate ...	26575094
Plasminogen	IC50	=	1550.0	nM	5.81	Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-pNA-HCl as substrate me...	26575094
Plasminogen	Ki	=	1900.0	nM	5.72	Competitive inhibition of human plasmin assessed as reduction in hydrolytic acti...	31658420
Coagulation factor XII	Ki	=	2920.0	nM	5.54	Inhibition of human factor 12a using chromogenic substrate by Lineweaver-Burk an...	32883641
Coagulation factor X	IC50	=	4610.0	nM	5.34	Inhibition of purified human factor 10a using Suc-Ile-Glu(gammaPip)-GlyArg-pNa-H...	26575094
Unchecked	IC50	=	7120.0	nM	5.15	Inhibition of bovine pancreatic trypsin using Nalpha-benzoyl-D,L-Arg-pNA-HCl as ...	26575094
Multidrug and toxin extrusion protein 2	IC50	=	10800.0	nM	4.97	Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after ...	23241029
Tissue-type plasminogen activator	IC50	=	15360.0	nM	4.81	Inhibition of recombinant human tPA using H-D-Ile-Pro-L-Arg-pNA-2HCl as substrat...	26575094
Amine oxidase [copper-containing] 3	Ki	=	27000.0	nM	4.57	Inhibitory activity against porcine kidney amine oxidase	11551750

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
23241029	10.1021/jm301302s	Multidrug and toxin extrusion protein 1	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
37468498	10.1038/s41467-023-40064-9	Thromboxane A2 receptor	2
37468498	10.1038/s41467-023-40064-9	Muscarinic acetylcholine receptor M1	2
37468498	10.1038/s41467-023-40064-9	Prostaglandin G/H synthase 1	2
37468498	10.1038/s41467-023-40064-9	Alpha-1A adrenergic receptor	2
26575094	10.1021/acs.jmedchem.5b01171	Unchecked	1
32031798	10.1021/acs.jmedchem.9b01746	ATP-dependent Clp protease proteolytic subunit	1
37981443	10.1016/j.ejmech.2023.115923	Transmembrane protease serine 2	1
29701962	10.1021/acs.jmedchem.7b01698	Urokinase-type plasminogen activator	1
29701962	10.1021/acs.jmedchem.7b01698	Serine protease hepsin	1
26575094	10.1021/acs.jmedchem.5b01171	Urokinase-type plasminogen activator	1
11551750	10.1016/s0960-894x(01)00506-6	Amine oxidase [copper-containing] 3	1
26575094	10.1021/acs.jmedchem.5b01171	Plasminogen	1
26575094	10.1021/acs.jmedchem.5b01171	Coagulation factor X	1
26575094	10.1021/acs.jmedchem.5b01171	Prothrombin	1
-	10.6019/CHEMBL3301361	No relevant target	1
23241029	10.1021/jm301302s	Multidrug and toxin extrusion protein 2	1

Data from ChEMBL 36 via Core Engine