Compound Detail

CHEMBL107627

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CN(C)C(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL107627
Phase	Preclinical
Structure Type	MOL
InChI Key	AMRRXWBRMUATPJ-XMMPIXPASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

536.7

MW (Da)

1.84

ALogP

HBA

HBD

139.9

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.4

IC50 4 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL4471	Ki	8.4	8.4	4.0	1
ADMET CHEMBL612558	IC50	7.38	6.6433	42.0	3
Trypsin II CHEMBL4472	Ki	7.01	7.01	97.0	1
Plasminogen CHEMBL1801	Ki	5.31	5.31	4900.0	1
Serine protease hepsin CHEMBL2079849	IC50	5.18	5.18	6550.0	1
Plasma kallikrein CHEMBL2000	Ki	5.14	5.14	7300.0	1
Vitamin K-dependent protein C CHEMBL4444	Ki	4.87	4.87	13500.0	1
Coagulation factor X CHEMBL3656	Ki	4.8	4.8	16000.0	1
Urokinase-type plasminogen activator CHEMBL3286	Ki	4.55	4.55	28000.0	1
Coagulation factor XII CHEMBL2821	Ki	4.21	4.21	61000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	4.0	nM	8.4	Inhibitory activity against thrombin	9301673
ADMET	IC50	=	42.0	nM	7.38	Concentration for doubling of thrombin time	9301673
Trypsin II	Ki	=	97.0	nM	7.01	Inhibitory activity against trypsin	9301673
ADMET	IC50	=	390.0	nM	6.41	Concentration for doubling of partial thromboplastin time	9301673
ADMET	IC50	=	720.0	nM	6.14	Concentration for doubling of prothrombin time	9301673
Plasminogen	Ki	=	4900.0	nM	5.31	Inhibitory activity against Plasmin.	9301673
Serine protease hepsin	IC50	=	6550.0	nM	5.18	Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid...	29701962
Plasma kallikrein	Ki	=	7300.0	nM	5.14	Inhibitory activity against Kallikrein (PK)	9301673
Vitamin K-dependent protein C	Ki	=	13500.0	nM	4.87	Inhibitory activity against Activated protein C	9301673
Coagulation factor X	Ki	=	16000.0	nM	4.8	Inhibitory activity against coagulation factor X.	9301673
Urokinase-type plasminogen activator	Ki	=	28000.0	nM	4.55	Inhibitory activity against UK.	9301673
Coagulation factor XII	Ki	=	61000.0	nM	4.21	Inhibitory activity against Coagulation factor XII	9301673

PubMed	DOI	Target Context	# Activities
9301673	10.1021/jm960668h	ADMET	3
9301673	10.1021/jm960668h	Prothrombin	1
9301673	10.1021/jm960668h	Coagulation factor X	1
9301673	10.1021/jm960668h	Coagulation factor XII	1
9301673	10.1021/jm960668h	Vitamin K-dependent protein C	1
9301673	10.1021/jm960668h	Plasma kallikrein	1
9301673	10.1021/jm960668h	Kallikrein-1	1
9301673	10.1021/jm960668h	Plasminogen	1
9301673	10.1021/jm960668h	Urokinase-type plasminogen activator	1
9301673	10.1021/jm960668h	Tissue-type plasminogen activator	1
9301673	10.1021/jm960668h	Trypsin II	1
29701962	10.1021/acs.jmedchem.7b01698	Serine protease hepsin	1
29701962	10.1021/acs.jmedchem.7b01698	Urokinase-type plasminogen activator	1

Data from ChEMBL 36 via Core Engine