Compound Detail

CHEMBL197593

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O=C(O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL197593
Phase	Preclinical
Structure Type	MOL
InChI Key	PFCOFKBCTGBATD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.0

MW (Da)

3.79

ALogP

HBA

HBD

122.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	Ki	9.8	9.8	0.2	1
Trypsin CHEMBL2095204	Ki	9.15	9.15	0.7	1
Coagulation factor X CHEMBL244	Ki	8.38	8.38	4.2	1
Tissue-type plasminogen activator CHEMBL1873	Ki	6.96	6.96	110.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	0.16	nM	9.8	Inhibitory constant against thrombin	16137886
Trypsin	Ki	=	0.7	nM	9.15	Inhibitory constant against trypsin	16137886
Coagulation factor X	Ki	=	4.2	nM	8.38	Inhibitory constant against human Coagulation factor Xa	16137886
Tissue-type plasminogen activator	Ki	=	110.0	nM	6.96	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