Compound Detail

CHEMBL101067

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N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL101067
Phase	Preclinical
Structure Type	MOL
InChI Key	PROZWKOUXGGBFS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.4

MW (Da)

2.26

ALogP

HBA

HBD

104.7

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine protease 1 CHEMBL3769	Ki	5.5	5.5	3180.0	1
Prothrombin CHEMBL4471	Ki	4.61	4.61	24800.0	1
Urokinase-type plasminogen activator CHEMBL3286	Ki	4.58	4.58	26500.0	1
Plasminogen CHEMBL1801	Ki	4.22	4.22	60000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine protease 1	Ki	=	3180.0	nM	5.5	Inhibition constant against bovine trypsin	6219223
Prothrombin	Ki	=	24800.0	nM	4.61	Inhibition constant against bovine thrombin	6219223
Urokinase-type plasminogen activator	Ki	=	26500.0	nM	4.58	Inhibition constant against Urokinase	6219223
Plasminogen	Ki	=	60000.0	nM	4.22	Inhibition constant against human plasminogen	6219223

PubMed	DOI	Target Context	# Activities
6219223	10.1021/jm00356a036	Plasminogen	1
6219223	10.1021/jm00356a036	Urokinase-type plasminogen activator	1
6219223	10.1021/jm00356a036	Prothrombin	1
6219223	10.1021/jm00356a036	Serine protease 1	1
6219223	10.1021/jm00356a036	HEp-2	1

Data from ChEMBL 36 via Core Engine