Compound Detail

CHEMBL48199

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N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL48199
Phase	Preclinical
Structure Type	MOL
InChI Key	XWYDBEAPGXZEHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.4

MW (Da)

3.84

ALogP

HBA

HBD

118.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Furin CHEMBL2611	Ki	7.0	7.0	100.0	1
Coagulation factor X CHEMBL244	Ki	6.01	6.01	970.0	1
Serine protease 1 CHEMBL3769	Ki	6.0	6.0	1000.0	1
Prothrombin CHEMBL204	Ki	5.31	5.31	4900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Furin	Ki	=	100.0	nM	7.0	Inhibition of furin (unknown origin) using Pyr-RTKR-MCA as substrate incubated f...	34340303
Coagulation factor X	Ki	=	970.0	nM	6.01	Compound was tested for inhibition activity against Coagulation factor X	10346927
Serine protease 1	Ki	=	1000.0	nM	6.0	Compound was tested for inhibition activity against bovine trypsin.	10346927
Prothrombin	Ki	=	4900.0	nM	5.31	Compound was tested for inhibition activity against human thrombin (FIIa)	10346927

PubMed	DOI	Target Context	# Activities
10346927	10.1021/jm980667k	Coagulation factor X	1
10346927	10.1021/jm980667k	Prothrombin	1
10346927	10.1021/jm980667k	Serine protease 1	1
34340303	10.1021/acs.jmedchem.1c00518	Furin	1

Data from ChEMBL 36 via Core Engine