Compound Detail

CHEMBL50127

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N=C(N)c1cccc(Oc2cccc(Oc3cccc(C(=N)N)c3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL50127
Phase	Preclinical
Structure Type	MOL
InChI Key	WNTHPCMKWFKFIU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

3.23

ALogP

HBA

HBD

131.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor X CHEMBL244	Ki	7.28	7.28	53.0	2
Serine protease 1 CHEMBL3769	Ki	5.96	5.96	1100.0	2
Prothrombin CHEMBL204	Ki	4.85	4.85	14000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor X	Ki	=	53.0	nM	7.28	Inhibitory potency was measured against human coagulation factor X	9733480
Coagulation factor X	Ki	=	53.0	nM	7.28	Compound was tested for inhibition activity against Coagulation factor X	10346927
Serine protease 1	Ki	=	1100.0	nM	5.96	Inhibitory potency was measured against bovine trypsin.	9733480
Serine protease 1	Ki	=	1100.0	nM	5.96	Compound was tested for inhibition activity against bovine trypsin.	10346927
Prothrombin	Ki	=	14000.0	nM	4.85	Inhibitory potency was measured against human thrombin	9733480
Prothrombin	Ki	=	14000.0	nM	4.85	Compound was tested for inhibition activity against human thrombin (FIIa)	10346927

PubMed	DOI	Target Context	# Activities
9733480	10.1021/jm980280h	Coagulation factor X	1
9733480	10.1021/jm980280h	Prothrombin	1
9733480	10.1021/jm980280h	Serine protease 1	1
10346927	10.1021/jm980667k	Coagulation factor X	1
10346927	10.1021/jm980667k	Prothrombin	1
10346927	10.1021/jm980667k	Serine protease 1	1

Data from ChEMBL 36 via Core Engine