Compound Detail

CHEMBL3735080

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3735080
Phase	Preclinical
Structure Type	BOTH
InChI Key	WRGPIGGAVZQKSB-ZSEJDYQNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1228.4

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C54H77N13O16S2
MW	1228.42

Activity Summary

Ki 10 meas. best 7.35

Kd 1 meas. best 6.13

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Urokinase-type plasminogen activator CHEMBL1075311	Ki	7.35	7.35	45.0	1
Plasma kallikrein CHEMBL2000	Ki	6.87	6.102	136.0	5
Plasma kallikrein CHEMBL2000	Kd	6.13	6.13	737.0	1
Coagulation factor XI CHEMBL2820	Ki	5.59	5.59	2560.0	1
Plasma kallikrein CHEMBL1250359	Ki	5.34	5.34	4610.0	1
Serine protease 1 CHEMBL3769	Ki	4.84	4.84	14500.0	1
Urokinase-type plasminogen activator CHEMBL3286	Ki	4.03	4.03	93000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Urokinase-type plasminogen activator	Ki	=	45.0	nM	7.35	Inhibition of mouse uPA for 15 mins using pyro-Glu-Gly-Arg-p-nitroanilide as sub...	26536069
Plasma kallikrein	Ki	=	136.0	nM	6.87	Inhibition of human plasma kallikrein catalytic domain G99Y mutant after 15 mins...	26536069
Plasma kallikrein	Kd	=	737.0	nM	6.13	Binding affinity to human plasma kallikrein by surface plasmon resonance assay	26536069
Plasma kallikrein	Ki	=	907.0	nM	6.04	Inhibition of human wild-type plasma kallikrein catalytic domain after 15 mins u...	26536069
Plasma kallikrein	Ki	=	938.0	nM	6.03	Inhibition of human plasma kallikrein catalytic domain E217A mutant after 15 min...	26536069
Plasma kallikrein	Ki	=	1580.0	nM	5.8	Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroa...	26536069
Plasma kallikrein	Ki	=	1694.0	nM	5.77	Inhibition of human plasma kallikrein catalytic domain E217R mutant after 15 min...	26536069
Coagulation factor XI	Ki	=	2560.0	nM	5.59	Inhibition of human coagulation factor 11a after 15 mins	26536069
Plasma kallikrein	Ki	=	4610.0	nM	5.34	Inhibition of mouse plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroa...	26536069
Serine protease 1	Ki	=	14500.0	nM	4.84	Inhibition of bovine beta-trypsin after 15 mins using Bz-Ile-Glu(g-OR)-Gly-Arg-p...	26536069
Urokinase-type plasminogen activator	Ki	=	93000.0	nM	4.03	Inhibition of human uPA for 15 mins using pyro-Glu-Gly-Arg-p-nitroanilide as sub...	26536069

Literature References

PubMed	DOI	Target Context	# Activities
26536069	10.1021/acs.jmedchem.5b01128	Plasma kallikrein	8
26536069	10.1021/acs.jmedchem.5b01128	Urokinase-type plasminogen activator	2
26536069	10.1021/acs.jmedchem.5b01128	Plasminogen	2
26536069	10.1021/acs.jmedchem.5b01128	Prothrombin	2
26536069	10.1021/acs.jmedchem.5b01128	Tissue-type plasminogen activator	2
26536069	10.1021/acs.jmedchem.5b01128	Serine protease 1	1
26536069	10.1021/acs.jmedchem.5b01128	Coagulation factor XI	1
26536069	10.1021/acs.jmedchem.5b01128	Kallikrein-1	1
26536069	10.1021/acs.jmedchem.5b01128	Vitamin K-dependent protein C	1
26536069	10.1021/acs.jmedchem.5b01128	Suppressor of tumorigenicity 14 protein	1

Data from ChEMBL 36 via Core Engine