Compound Detail

CHEMBL3660177

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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	CHEMBL3660177
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTJVQQCXGUIYTL-XZWHSSHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

639.9

MW (Da)

2.12

ALogP

HBA

HBD

178.3

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasminogen CHEMBL1801	Ki	8.52	8.52	3.0	2
Plasma kallikrein CHEMBL2000	Ki	8.12	8.12	7.5	2
Unchecked CHEMBL612545	Ki	8.12	8.12	7.5	1
Vitamin K-dependent protein C CHEMBL4444	Ki	7.22	7.22	60.0	1
Coagulation factor X CHEMBL244	Ki	7.05	7.05	90.0	1
Coagulation factor XI CHEMBL2820	Ki	5.85	5.85	1400.0	1
Transcription initiation factor IIA subunit 1 CHEMBL4832	Ki	5.38	5.38	4200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasminogen	Ki	=	3.0	nM	8.52	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasminogen	Ki	=	3.0	nM	8.52	Inhibition of human plasmin using tosyl-Gly-Pro-Lys-pNA as substrate	31658420
Plasma kallikrein	Ki	=	7.5	nM	8.12	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasma kallikrein	Ki	=	7.5	nM	8.12	Inhibition of human plasma kallikrein using S2302 as substrate	31658420
Unchecked	Ki	=	7.5	nM	8.12	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Vitamin K-dependent protein C	Ki	=	60.0	nM	7.22	Inhibition Assay: Inhibition of human aPC was determined by the method described...	-
Coagulation factor X	Ki	=	90.0	nM	7.05	Inhibition Assay: Inhibition of human FXa was determined by the method described...	-
Coagulation factor XI	Ki	=	1400.0	nM	5.85	Inhibition Assay: Inhibition of human FXIa was determined by the method describe...	-
Transcription initiation factor IIA subunit 1	Ki	=	4200.0	nM	5.38	Inhibition Assay: Inhibition of human FIIa was determined by the method describe...	-

PubMed	DOI	Target Context	# Activities
31658420	10.1021/acs.jmedchem.9b01060	Plasminogen	1
31658420	10.1021/acs.jmedchem.9b01060	Plasma kallikrein	1

Data from ChEMBL 36 via Core Engine