Compound Detail

CHEMBL3660179

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N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3660179
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYKYKDNQGMXJQR-XZWHSSHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

633.8

MW (Da)

2.37

ALogP

HBA

HBD

179.2

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasminogen CHEMBL1801	Ki	8.82	8.82	1.5	1
Plasma kallikrein CHEMBL2000	Ki	8.05	8.05	9.0	1
Unchecked CHEMBL612545	Ki	8.05	8.05	9.0	1
Coagulation factor X CHEMBL244	Ki	7.7	7.7	20.0	1
Vitamin K-dependent protein C CHEMBL4444	Ki	7.57	7.57	27.0	1
Coagulation factor XI CHEMBL2820	Ki	6.3	6.3	500.0	1
Complement C1s subcomponent CHEMBL3913	Ki	5.7	5.7	2000.0	1
Transcription initiation factor IIA subunit 1 CHEMBL4832	Ki	5.41	5.41	3900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasminogen	Ki	=	1.5	nM	8.82	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasma kallikrein	Ki	=	9.0	nM	8.05	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Unchecked	Ki	=	9.0	nM	8.05	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Coagulation factor X	Ki	=	20.0	nM	7.7	Inhibition Assay: Inhibition of human FXa was determined by the method described...	-
Vitamin K-dependent protein C	Ki	=	27.0	nM	7.57	Inhibition Assay: Inhibition of human aPC was determined by the method described...	-
Coagulation factor XI	Ki	=	500.0	nM	6.3	Inhibition Assay: Inhibition of human FXIa was determined by the method describe...	-
Complement C1s subcomponent	Ki	=	2000.0	nM	5.7	Inhibition Assay: Inhibition of human C1s was determined by the method described...	-
Transcription initiation factor IIA subunit 1	Ki	=	3900.0	nM	5.41	Inhibition Assay: Inhibition of human FIIa was determined by the method describe...	-

Data from ChEMBL 36 via Core Engine