Compound Detail

CHEMBL108717

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NC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL108717
Phase	Preclinical
Structure Type	MOL
InChI Key	FWIBHIYGJBNQCZ-FXAWDEMLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.0

MW (Da)

1.72

ALogP

HBA

HBD

127.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	Ki	9.3	9.3	0.5	1
Serine protease 1 CHEMBL209	Ki	5.05	5.05	9000.0	1
Tissue-type plasminogen activator CHEMBL1873	Ki	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	0.5	nM	9.3	Binding affinity was evaluated on serine protease thrombin.	9703466
Serine protease 1	Ki	=	9000.0	nM	5.05	Binding affinity was evaluated on serine protease trypsin.	9703466
Tissue-type plasminogen activator	Ki	=	11000.0	nM	4.96	Binding affinity was evaluated on serine protease TPA.	9703466

PubMed	DOI	Target Context	# Activities
9703466	10.1021/jm9801713	NON-PROTEIN TARGET	2
9703466	10.1021/jm9801713	Rattus norvegicus	2
9703466	10.1021/jm9801713	Prothrombin	1
9703466	10.1021/jm9801713	Serine protease 1	1
9703466	10.1021/jm9801713	Tissue-type plasminogen activator	1
9703466	10.1021/jm9801713	Plasminogen	1
9703466	10.1021/jm9801713	Plasma kallikrein	1
9703466	10.1021/jm9801713	Chymotrypsinogen A	1
9703466	10.1021/jm9801713	No relevant target	1
9703466	10.1021/jm9801713	Homo sapiens	1

Data from ChEMBL 36 via Core Engine