Compound Detail

CHEMBL198978

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Clc1ccc(-n2cncn2)c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL198978
Phase	Preclinical
Structure Type	MOL
InChI Key	ANKIJLVYTUKGJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.1

MW (Da)

5.90

ALogP

HBA

HBD

84.9

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	Ki	9.85	9.85	0.1	1
Trypsin CHEMBL2095204	Ki	8.82	8.82	1.5	1
Coagulation factor X CHEMBL244	Ki	8.43	8.43	3.7	1
Tissue-type plasminogen activator CHEMBL1873	Ki	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	0.14	nM	9.85	Inhibitory constant against thrombin	16137886
Trypsin	Ki	=	1.5	nM	8.82	Inhibitory constant against trypsin	16137886
Coagulation factor X	Ki	=	3.7	nM	8.43	Inhibitory constant against human Coagulation factor Xa	16137886
Tissue-type plasminogen activator	Ki	=	100.0	nM	7.0	Inhibitory constant against tissue plasminogen activator	16137886

PubMed	DOI	Target Context	# Activities
16137886	10.1016/j.bmcl.2005.07.022	Prothrombin	1
16137886	10.1016/j.bmcl.2005.07.022	NON-PROTEIN TARGET	1
16137886	10.1016/j.bmcl.2005.07.022	Coagulation factor X	1
16137886	10.1016/j.bmcl.2005.07.022	Trypsin	1
16137886	10.1016/j.bmcl.2005.07.022	Tissue-type plasminogen activator	1

Data from ChEMBL 36 via Core Engine