Compound Detail

CHEMBL198735

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FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL198735
Phase	Preclinical
Structure Type	MOL
InChI Key	KEWCBOBJEQHYIV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.9

MW (Da)

4.24

ALogP

HBA

HBD

93.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	Ki	10.22	10.22	0.1	1
Coagulation factor X CHEMBL244	Ki	8.92	8.92	1.2	1
Trypsin CHEMBL2095204	Ki	8.82	8.82	1.5	1
Tissue-type plasminogen activator CHEMBL1873	Ki	6.62	6.62	240.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	0.06	nM	10.22	Inhibitory constant against thrombin	16137886
Coagulation factor X	Ki	=	1.2	nM	8.92	Inhibitory constant against human Coagulation factor Xa	16137886
Trypsin	Ki	=	1.5	nM	8.82	Inhibitory constant against trypsin	16137886
Tissue-type plasminogen activator	Ki	=	240.0	nM	6.62	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