Compound Detail

CHEMBL108183

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NC(C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL108183
Phase	Preclinical
Structure Type	MOL
InChI Key	VTUWWZYFAXSACB-LFQPHHBNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.4

MW (Da)

4.76

ALogP

HBA

HBD

75.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	Ki	8.52	8.52	3.0	2
Serine protease 1 CHEMBL209	Ki	5.16	5.16	7000.0	1

Parameter	Value	Units	Species
F	-	%	Rattus norvegicus
F	45.0	%	Canis lupus familiaris
F	-	%	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	3.0	nM	8.52	Binding affinity towards thrombin	9544200
Prothrombin	Ki	=	3.0	nM	8.52	Binding affinity was evaluated on serine protease thrombin.	9703466
Serine protease 1	Ki	=	7000.0	nM	5.16	Selectivity was evaluated as the binding affinity between thrombin versus trypsi...	9703466

PubMed	DOI	Target Context	# Activities
9703466	10.1021/jm9801713	ADMET	3
9544200	10.1021/jm9706933	Prothrombin	1
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

Data from ChEMBL 36 via Core Engine