Compound Detail

CHEMBL319396

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL319396
Phase	Preclinical
Structure Type	MOL
InChI Key	NIMDCAKAZPDUEO-AQFXKWCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

-0.20

ALogP

HBA

HBD

177.7

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	EC50	7.31	7.305	49.0	2
Trypsin II CHEMBL4472	EC50	6.66	6.66	220.0	1
Homo sapiens CHEMBL372	EC50	6.4	6.4	400.0	1
Plasminogen CHEMBL1801	EC50	5.63	5.63	2350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	EC50	=	49.0	nM	7.31	Concentration required to inhibit thrombin hydrolysis of the chromogenic substra...	8423602
Prothrombin	EC50	=	50.0	nM	7.3	Inhibitory activity against human thrombin was determined	8423602
Trypsin II	EC50	=	220.0	nM	6.66	Inhibitory activity against bovine pancreatic trypsin was determined	8423602
Homo sapiens	EC50	=	400.0	nM	6.4	In vitro prolong clotting time in human platelet poor plasma was determined	8423602
Plasminogen	EC50	=	2350.0	nM	5.63	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