Compound Detail

CHEMBL221906

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CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL221906
Phase	Preclinical
Structure Type	MOL
InChI Key	FWSGJSPLQMXYQA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.3

MW (Da)

4.78

ALogP

HBA

HBD

98.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.36

IC50 3 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor X CHEMBL244	Ki	10.36	10.36	0.0	2
Coagulation factor X CHEMBL244	IC50	9.3	9.3	0.5	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	7.0	6.98	100.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.48	6.48	330.0	1
Unchecked CHEMBL612545	IC50	6.29	6.29	510.0	1

Parameter	Value	Units	Species
AUC	885.0	ng.hr.mL-1	Rattus norvegicus
AUC	320.0	ng.hr.mL-1	Canis lupus familiaris
AUC	512.0	ng.hr.mL-1	Macaca fascicularis
CL	29.7	mL.min-1.kg-1	Rattus norvegicus
CL	34.0	mL.min-1.kg-1	Canis lupus familiaris
CL	26.7	mL.min-1.kg-1	Macaca fascicularis
F	26.1	%	Rattus norvegicus
F	64.9	%	Canis lupus familiaris
F	73.0	%	Macaca fascicularis
Fu	0.881	-	Homo sapiens
T1/2	12.8	hr	Rattus norvegicus
T1/2	15.3	hr	Canis lupus familiaris
T1/2	19.4	hr	Macaca fascicularis
Vd	26.1	L.kg-1	Rattus norvegicus
Vd	45.7	L.kg-1	Canis lupus familiaris
Vd	36.5	L.kg-1	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor X	Ki	=	0.044	nM	10.36	Inhibition of Factor 10a	19297154
Coagulation factor X	Ki	=	0.044	nM	10.36	Inhibition of factor 10a	20503967
Coagulation factor X	IC50	=	0.5	nM	9.3	Inhibition of Factor 10a	19297154
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	100.0	nM	7.0	Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK...	16931010
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	110.0	nM	6.96	Binding affinity to human ERG	19297154
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	330.0	nM	6.48	Inhibition of human ERG expressed in HEK293 cells by patch-clamp method	19297154
Unchecked	IC50	=	510.0	nM	6.29	Inhibition of kallikrein	19297154

PubMed	DOI	Target Context	# Activities
19297154	10.1016/j.bmcl.2009.02.111	Rattus norvegicus	5
19297154	10.1016/j.bmcl.2009.02.111	Canis familiaris	5
19297154	10.1016/j.bmcl.2009.02.111	Cynomolgus monkey	5
19297154	10.1016/j.bmcl.2009.02.111	Plasma	3
19297154	10.1016/j.bmcl.2009.02.111	Coagulation factor X	2
19297154	10.1016/j.bmcl.2009.02.111	Voltage-gated inwardly rectifying potassium channel KCNH2	2
19297154	10.1016/j.bmcl.2009.02.111	Unchecked	2
16931010	10.1016/j.bmcl.2006.08.039	Voltage-gated inwardly rectifying potassium channel KCNH2	1
19297154	10.1016/j.bmcl.2009.02.111	Prothrombin	1
19297154	10.1016/j.bmcl.2009.02.111	Tissue-type plasminogen activator	1
19297154	10.1016/j.bmcl.2009.02.111	Vitamin K-dependent protein C	1
19297154	10.1016/j.bmcl.2009.02.111	Plasminogen	1
20503967	10.1021/jm100146h	Coagulation factor X	1

Data from ChEMBL 36 via Core Engine