Compound Detail

CHEMBL4238882

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N=C(N)c1ccc(CC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4238882
Phase	Preclinical
Structure Type	MOL
InChI Key	HEKNEXYMJKVOGQ-SAIUNTKASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

683.8

MW (Da)

3.48

ALogP

HBA

HBD

205.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasma kallikrein CHEMBL2000	Ki	10.7	10.7	0.0	1
Plasminogen CHEMBL1801	Ki	8.66	8.66	2.2	1
Coagulation factor XI CHEMBL2820	Ki	7.75	7.75	18.0	1
Coagulation factor X CHEMBL244	Ki	7.35	7.35	45.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasma kallikrein	Ki	=	0.02	nM	10.7	Competitive inhibition of human plasma kallikrein using S2302 as substrate by UV...	29072911
Plasminogen	Ki	=	2.2	nM	8.66	Competitive inhibition of human plasmin using chromozyme PL as substrate by UV-v...	29072911
Coagulation factor XI	Ki	=	18.0	nM	7.75	Competitive inhibition of human factor 11a using pefachrome PCa as substrate by ...	29072911
Coagulation factor X	Ki	=	45.0	nM	7.35	Competitive inhibition of human factor 10a using pefachrome F10a as substrate by...	29072911

PubMed	DOI	Target Context	# Activities
29072911	10.1021/acs.jmedchem.7b00772	Plasma kallikrein	1
29072911	10.1021/acs.jmedchem.7b00772	Plasminogen	1
29072911	10.1021/acs.jmedchem.7b00772	Coagulation factor X	1
29072911	10.1021/acs.jmedchem.7b00772	Coagulation factor XI	1

Data from ChEMBL 36 via Core Engine