Compound Detail

CHEMBL319227

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N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)C(=O)CCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL319227
Phase	Preclinical
Structure Type	MOL
InChI Key	KLXDWSBPQXNVAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

0.13

ALogP

HBA

HBD

145.4

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypsin II CHEMBL4472	EC50	7.58	7.58	26.0	1
Prothrombin CHEMBL204	EC50	6.41	6.41	390.0	2
Homo sapiens CHEMBL372	EC50	6.34	6.34	460.0	1
Plasminogen CHEMBL1801	EC50	5.12	5.12	7650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypsin II	EC50	=	26.0	nM	7.58	Inhibitory activity against bovine pancreatic trypsin was determined	8423602
Prothrombin	EC50	=	390.0	nM	6.41	Concentration required to inhibit thrombin hydrolysis of the chromogenic substra...	8423602
Prothrombin	EC50	=	390.0	nM	6.41	Inhibitory activity against human thrombin was determined	8423602
Homo sapiens	EC50	=	460.0	nM	6.34	In vitro prolong clotting time in human platelet poor plasma was determined	8423602
Plasminogen	EC50	=	7650.0	nM	5.12	Inhibitory activity against human plasmin was determined	8423602

PubMed	DOI	Target Context	# Activities
8423602	10.1021/jm00054a018	Prothrombin	2
8423602	10.1021/jm00054a018	Homo sapiens	1
8423602	10.1021/jm00054a018	Plasminogen	1
8423602	10.1021/jm00054a018	Trypsin II	1

Data from ChEMBL 36 via Core Engine