Compound Detail

CHEMBL4471466

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N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4471466
Phase	Preclinical
Structure Type	MOL
InChI Key	BHQDUYVBGREBCB-SAIUNTKASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

698.9

MW (Da)

2.98

ALogP

HBA

HBD

217.6

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 10.72

IC50 1 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasma kallikrein CHEMBL2000	Ki	10.72	10.72	0.0	2
Vitamin K-dependent protein C CHEMBL4444	Ki	9.34	9.34	0.5	2
Plasminogen CHEMBL1801	Ki	8.66	8.66	2.2	2
Trypsin CHEMBL2095204	Ki	8.44	8.44	3.6	1
Coagulation factor XI CHEMBL2820	Ki	7.75	7.75	18.0	2
Coagulation factor X CHEMBL244	Ki	7.35	7.35	45.0	2
Blood CHEMBL613416	IC50	6.82	6.82	150.0	1
Prothrombin CHEMBL204	Ki	5.77	5.77	1700.0	1

Parameter	Value	Units	Species
T1/2	0.3333	hr	Canis lupus familiaris
T1/2	0.3333	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasma kallikrein	Ki	=	0.019	nM	10.72	Inhibition of human plasma kallikrein by Michaelis-menten analysis	31658420
Plasma kallikrein	Ki	=	0.019	nM	10.72	Inhibition of human plasma kallikrein using S2302 as substrate by spectrophotome...	27280436
Vitamin K-dependent protein C	Ki	=	0.46	nM	9.34	Inhibition of activated protein kinase C (unknown origin)	31658420
Vitamin K-dependent protein C	Ki	=	0.46	nM	9.34	Inhibition of activated Protein C (unknown origin)	27280436
Plasminogen	Ki	=	2.2	nM	8.66	Inhibition of human plasmin by Michaelis-menten analysis	31658420
Plasminogen	Ki	=	2.2	nM	8.66	Inhibition of human plasmin using chromozyme PL as substrate by spectrophotometr...	27280436
Trypsin	Ki	=	3.6	nM	8.44	Inhibition of trypsin (unknown origin)	27280436
Coagulation factor XI	Ki	=	18.0	nM	7.75	Inhibition of human factor 11a	31658420
Coagulation factor XI	Ki	=	18.0	nM	7.75	Inhibition of human f11a using pefachrome PCa as substrate by spectrophotometric...	27280436
Coagulation factor X	Ki	=	45.0	nM	7.35	Inhibition of human factor 10a	31658420
Coagulation factor X	Ki	=	45.0	nM	7.35	Inhibition of human f10a using pefachrome as substrate by spectrophotometric met...	27280436
Blood	IC50	=	150.0	nM	6.82	Anti-fibrinolytic activity in human whole blood assessed as reduction in clot ly...	31658420
Prothrombin	Ki	=	1700.0	nM	5.77	Inhibition of human thrombin using pefachrom tPA as substrate by spectrophotomet...	27280436

PubMed	DOI	Target Context	# Activities
31658420	10.1021/acs.jmedchem.9b01060	ADMET	3
31658420	10.1021/acs.jmedchem.9b01060	Plasminogen	1
31658420	10.1021/acs.jmedchem.9b01060	Plasma kallikrein	1
31658420	10.1021/acs.jmedchem.9b01060	Coagulation factor X	1
31658420	10.1021/acs.jmedchem.9b01060	Coagulation factor XI	1
31658420	10.1021/acs.jmedchem.9b01060	Vitamin K-dependent protein C	1
31658420	10.1021/acs.jmedchem.9b01060	Blood	1
27280436	10.1021/acs.jmedchem.6b00606	Plasminogen	1
27280436	10.1021/acs.jmedchem.6b00606	Plasma	1
27280436	10.1021/acs.jmedchem.6b00606	Plasma kallikrein	1
27280436	10.1021/acs.jmedchem.6b00606	Prothrombin	1
27280436	10.1021/acs.jmedchem.6b00606	Coagulation factor X	1
27280436	10.1021/acs.jmedchem.6b00606	Vitamin K-dependent protein C	1
27280436	10.1021/acs.jmedchem.6b00606	Trypsin	1
27280436	10.1021/acs.jmedchem.6b00606	Coagulation factor XI	1

Data from ChEMBL 36 via Core Engine