Compound Detail

CHEMBL107392

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL107392
Phase	Preclinical
Structure Type	MOL
InChI Key	ROHIQEZPGXXMND-HSZRJFAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

543.7

MW (Da)

1.12

ALogP

HBA

HBD

153.7

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.68

IC50 3 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL4471	Ki	8.68	8.68	2.1	1
ADMET CHEMBL612558	IC50	7.43	6.8067	37.0	3
Trypsin II CHEMBL4472	Ki	7.17	7.17	67.0	1
Plasminogen CHEMBL1801	Ki	5.05	5.05	9000.0	1
Vitamin K-dependent protein C CHEMBL4444	Ki	4.82	4.82	15200.0	1
Coagulation factor X CHEMBL3656	Ki	4.72	4.72	19000.0	1
Urokinase-type plasminogen activator CHEMBL3286	Ki	4.55	4.55	28000.0	1
Coagulation factor XII CHEMBL2821	Ki	4.28	4.28	52000.0	1
Plasma kallikrein CHEMBL2000	Ki	4.24	4.24	58000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	2.1	nM	8.68	Inhibitory activity against thrombin	9301673
ADMET	IC50	=	37.0	nM	7.43	Concentration for doubling of thrombin time	9301673
Trypsin II	Ki	=	67.0	nM	7.17	Inhibitory activity against trypsin	9301673
ADMET	IC50	=	260.0	nM	6.58	Concentration for doubling of partial thromboplastin time	9301673
ADMET	IC50	=	390.0	nM	6.41	Concentration for doubling of prothrombin time	9301673
Plasminogen	Ki	=	9000.0	nM	5.05	Inhibitory activity against Plasmin.	9301673
Vitamin K-dependent protein C	Ki	=	15200.0	nM	4.82	Inhibitory activity against Activated protein C	9301673
Coagulation factor X	Ki	=	19000.0	nM	4.72	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	=	52000.0	nM	4.28	Inhibitory activity against Coagulation factor XII	9301673
Plasma kallikrein	Ki	=	58000.0	nM	4.24	Inhibitory activity against Kallikrein (PK)	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

Data from ChEMBL 36 via Core Engine