Compound Detail

CHEMBL3115892

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N=C(N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCNCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3115892
Phase	Preclinical
Structure Type	MOL
InChI Key	XYIZTXDBTWCXGG-GGAORHGYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

1.08

ALogP

HBA

HBD

169.4

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.51

Ki 2 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vitamin K-dependent protein C CHEMBL4444	Ki	6.05	6.05	900.0	1
Vitamin K-dependent protein C CHEMBL4444	IC50	5.51	5.51	3100.0	1
Prothrombin CHEMBL204	Ki	4.85	4.85	14000.0	1
Prothrombin CHEMBL204	IC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vitamin K-dependent protein C	Ki	=	900.0	nM	6.05	Competitive inhibition of human APC using S-2366 as substrate	24418773
Vitamin K-dependent protein C	IC50	=	3100.0	nM	5.51	Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds f...	24418773
Prothrombin	Ki	=	14000.0	nM	4.85	Competitive inhibition of human thrombin using S-2366 as substrate	24418773
Prothrombin	IC50	=	26000.0	nM	4.58	Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seco...	24418773

PubMed	DOI	Target Context	# Activities
24418773	10.1016/j.bmcl.2013.12.094	Coagulation factor XI	2
24418773	10.1016/j.bmcl.2013.12.094	Prothrombin	2
24418773	10.1016/j.bmcl.2013.12.094	Vitamin K-dependent protein C	2
24418773	10.1016/j.bmcl.2013.12.094	Unchecked	1

Data from ChEMBL 36 via Core Engine