Compound Detail

CHEMBL3660174

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N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCN(C(=O)C3CC3)CC2)NS(=O)(=O)Cc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3660174
Phase	Preclinical
Structure Type	MOL
InChI Key	DIFGLRSYVDIDJS-JHOUSYSJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

707.9

MW (Da)

2.77

ALogP

HBA

HBD

186.6

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasma kallikrein CHEMBL2000	Ki	9.52	9.52	0.3	2
Unchecked CHEMBL612545	Ki	9.52	9.52	0.3	1
Plasminogen CHEMBL1801	Ki	9.22	9.22	0.6	2
Coagulation factor XI CHEMBL2820	Ki	6.19	6.19	650.0	1
Coagulation factor XII CHEMBL2821	Ki	5.96	5.96	1100.0	1
Vitamin K-dependent protein C CHEMBL4444	Ki	5.82	5.82	1500.0	1
Coagulation factor X CHEMBL244	Ki	5.64	5.64	2300.0	1
Tissue-type plasminogen activator CHEMBL1873	Ki	5.21	5.21	6100.0	1
Transcription initiation factor IIA subunit 1 CHEMBL4832	Ki	5.07	5.07	8500.0	1
Complement C1s subcomponent CHEMBL3913	Ki	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasma kallikrein	Ki	=	0.3	nM	9.52	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasma kallikrein	Ki	=	0.3	nM	9.52	Inhibition of human plasma kallikrein using S2302 as substrate	31658420
Unchecked	Ki	=	0.3	nM	9.52	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasminogen	Ki	=	0.6	nM	9.22	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasminogen	Ki	=	0.6	nM	9.22	Inhibition of human plasmin using tosyl-Gly-Pro-Lys-pNA as substrate	31658420
Coagulation factor XI	Ki	=	650.0	nM	6.19	Inhibition Assay: Inhibition of human FXIa was determined by the method describe...	-
Coagulation factor XII	Ki	=	1100.0	nM	5.96	Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method d...	-
Vitamin K-dependent protein C	Ki	=	1500.0	nM	5.82	Inhibition Assay: Inhibition of human aPC was determined by the method described...	-
Coagulation factor X	Ki	=	2300.0	nM	5.64	Inhibition Assay: Inhibition of human FXa was determined by the method described...	-
Tissue-type plasminogen activator	Ki	=	6100.0	nM	5.21	Inhibition Assay: Inhibition of human t-PA was determined by the method describe...	-
Transcription initiation factor IIA subunit 1	Ki	=	8500.0	nM	5.07	Inhibition Assay: Inhibition of human FIIa was determined by the method describe...	-
Complement C1s subcomponent	Ki	=	19000.0	nM	4.72	Inhibition Assay: Inhibition of human C1s was determined by the method described...	-

PubMed	DOI	Target Context	# Activities
31658420	10.1021/acs.jmedchem.9b01060	Plasminogen	1
31658420	10.1021/acs.jmedchem.9b01060	Plasma kallikrein	1
31658420	10.1021/acs.jmedchem.9b01060	Vitamin K-dependent protein C	1
31658420	10.1021/acs.jmedchem.9b01060	Unchecked	1
31658420	10.1021/acs.jmedchem.9b01060	Complement C1s subcomponent	1
31658420	10.1021/acs.jmedchem.9b01060	Complement C1r subcomponent	1
31658420	10.1021/acs.jmedchem.9b01060	Prothrombin	1
31658420	10.1021/acs.jmedchem.9b01060	Coagulation factor X	1
31658420	10.1021/acs.jmedchem.9b01060	Coagulation factor XII	1
31658420	10.1021/acs.jmedchem.9b01060	Tissue-type plasminogen activator	1

Data from ChEMBL 36 via Core Engine