Compound Detail

CHEMBL479863

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CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL479863
Phase	Preclinical
Structure Type	MOL
InChI Key	SZBHQQIIGORYND-ADLFWFRXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

543.1

MW (Da)

3.05

ALogP

HBA

HBD

110.4

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.76

IC50 6 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor X CHEMBL5062	Ki	8.76	8.76	1.7	1
Coagulation factor X CHEMBL244	IC50	8.64	8.552	2.3	5
Coagulation factor X CHEMBL244	Ki	8.54	8.54	2.9	1
Unchecked CHEMBL612545	Ki	8.52	6.345	3.0	2
Rattus norvegicus CHEMBL376	IC50	8.29	8.29	5.1	1
Coagulation factor X CHEMBL3755	Ki	8.06	8.06	8.8	1
Prothrombin CHEMBL204	Ki	5.59	5.59	2540.0	1
Tissue-type plasminogen activator CHEMBL1873	Ki	4.17	4.17	68200.0	1

Parameter	Value	Units	Species
AUC	985.0	ng.hr.mL-1	Macaca mulatta
AUC	301.0	ng.hr.mL-1	Canis lupus familiaris
AUC	40.0	ng.hr.mL-1	Canis lupus familiaris
CL	12.4	mL.min-1.kg-1	Macaca mulatta
CL	0.032	nmol/min/mg	Rattus norvegicus
CL	0.032	nmol/min/mg	Rattus norvegicus
CL	12.4	mL.min-1.kg-1	Macaca mulatta
F	68.0	%	Macaca mulatta
F	68.0	%	Macaca mulatta
T1/2	1.5	hr	Macaca mulatta
T1/2	1.5	hr	Macaca mulatta

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor X	Ki	=	1.74	nM	8.76	Inhibition of rabbit factor 10a by Lineweaver-Burke plot	19128974
Coagulation factor X	IC50	=	2.3	nM	8.64	Inhibition of human factor 10a	19128974
Coagulation factor X	IC50	=	2.3	nM	8.64	Inhibition of human factor 10a by microplate spectrophotometry	19900814
Coagulation factor X	IC50	=	2.3	nM	8.64	Inhibition of human factor 10a by microplate spectrophotometry	19884015
Coagulation factor X	IC50	=	2.8	nM	8.55	Inhibition of factor 10a	20503967
Coagulation factor X	Ki	=	2.85	nM	8.54	Inhibition of human factor 10a by Lineweaver-Burke plot	19128974
Unchecked	Ki	=	3.04	nM	8.52	Inhibition of monkey factor 10a by Lineweaver-Burke plot	19128974
Coagulation factor X	IC50	=	5.1	nM	8.29	Inhibition of human factor 10a	18675545
Rattus norvegicus	IC50	=	5.1	nM	8.29	Inhibition of factor 10a in plasma of po dosed Wistar rat	18675545
Coagulation factor X	Ki	=	8.77	nM	8.06	Inhibition of rat factor 10a by Lineweaver-Burke plot	19128974
Prothrombin	Ki	=	2540.0	nM	5.59	Inhibition of human thrombin by Lineweaver-Burke plot	19128974
Unchecked	Ki	=	67600.0	nM	4.17	Inhibition of human chymotrypsin by Lineweaver-Burke plot	19128974
Tissue-type plasminogen activator	Ki	=	68200.0	nM	4.17	Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burke...	19128974

PubMed	DOI	Target Context	# Activities
19128974	10.1016/j.bmc.2008.12.037	Plasma	7
19128974	10.1016/j.bmc.2008.12.037	Rhesus monkey	5
19128974	10.1016/j.bmc.2008.12.037	Coagulation factor X	4
20503967	10.1021/jm100146h	Rhesus monkey	4
19900814	10.1016/j.bmc.2009.10.024	Canis familiaris	3
19884015	10.1016/j.bmc.2009.10.023	No relevant target	3
19900814	10.1016/j.bmc.2009.10.024	No relevant target	3
19128974	10.1016/j.bmc.2008.12.037	Unchecked	3
18675545	10.1016/j.bmcl.2008.07.031	Plasma	2
18675545	10.1016/j.bmcl.2008.07.031	Rattus norvegicus	2
19128974	10.1016/j.bmc.2008.12.037	Albumin	1
19128974	10.1016/j.bmc.2008.12.037	Prothrombin	1
19128974	10.1016/j.bmc.2008.12.037	Trypsin	1
19128974	10.1016/j.bmc.2008.12.037	Plasminogen	1
19128974	10.1016/j.bmc.2008.12.037	Tissue-type plasminogen activator	1
19128974	10.1016/j.bmc.2008.12.037	Coagulation factor VII	1
19128974	10.1016/j.bmc.2008.12.037	No relevant target	1
19884015	10.1016/j.bmc.2009.10.023	Caco-2	1
19900814	10.1016/j.bmc.2009.10.024	Rattus norvegicus	1
18675545	10.1016/j.bmcl.2008.07.031	Liver microsomes	1

Data from ChEMBL 36 via Core Engine