Compound Detail

CHEMBL3660191

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N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3660191
Phase	Preclinical
Structure Type	MOL
InChI Key	VNKFZBCCJJVXJG-IOWSJCHKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

647.9

MW (Da)

2.76

ALogP

HBA

HBD

179.2

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasminogen CHEMBL1801	Ki	9.4	9.4	0.4	1
Plasma kallikrein CHEMBL2000	Ki	8.57	8.57	2.7	1
Unchecked CHEMBL612545	Ki	8.57	8.57	2.7	1
Coagulation factor XI CHEMBL2820	Ki	6.3	6.3	500.0	1
Vitamin K-dependent protein C CHEMBL4444	Ki	6.22	6.22	600.0	1
Coagulation factor X CHEMBL244	Ki	6.07	6.07	850.0	1
Transcription initiation factor IIA subunit 1 CHEMBL4832	Ki	5.92	5.92	1200.0	1
Coagulation factor XII CHEMBL2821	Ki	5.82	5.82	1500.0	1
Tissue-type plasminogen activator CHEMBL1873	Ki	5.64	5.64	2300.0	1
Complement C1s subcomponent CHEMBL3913	Ki	5.3	5.3	4950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasminogen	Ki	=	0.4	nM	9.4	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasma kallikrein	Ki	=	2.7	nM	8.57	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Unchecked	Ki	=	2.7	nM	8.57	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Coagulation factor XI	Ki	=	500.0	nM	6.3	Inhibition Assay: Inhibition of human FXIa was determined by the method describe...	-
Vitamin K-dependent protein C	Ki	=	600.0	nM	6.22	Inhibition Assay: Inhibition of human aPC was determined by the method described...	-
Coagulation factor X	Ki	=	850.0	nM	6.07	Inhibition Assay: Inhibition of human FXa was determined by the method described...	-
Transcription initiation factor IIA subunit 1	Ki	=	1200.0	nM	5.92	Inhibition Assay: Inhibition of human FIIa was determined by the method describe...	-
Coagulation factor XII	Ki	=	1500.0	nM	5.82	Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method d...	-
Tissue-type plasminogen activator	Ki	=	2300.0	nM	5.64	Inhibition Assay: Inhibition of human t-PA was determined by the method describe...	-
Complement C1s subcomponent	Ki	=	4950.0	nM	5.3	Inhibition Assay: Inhibition of human C1s was determined by the method described...	-

Data from ChEMBL 36 via Core Engine