Compound Detail

CHEMBL3115904

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N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3115904
Phase	Preclinical
Structure Type	MOL
InChI Key	WDJIHZCWTLEDHQ-VQTJNVASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

516.6

MW (Da)

0.35

ALogP

HBA

HBD

219.3

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.33

Ki 2 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vitamin K-dependent protein C CHEMBL4444	Ki	7.0	7.0	100.0	1
Vitamin K-dependent protein C CHEMBL4444	IC50	6.33	6.33	470.0	1
Prothrombin CHEMBL204	Ki	6.0	6.0	1000.0	1
Prothrombin CHEMBL204	IC50	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vitamin K-dependent protein C	Ki	=	100.0	nM	7.0	Competitive inhibition of human APC using S-2366 as substrate	24418773
Vitamin K-dependent protein C	IC50	=	470.0	nM	6.33	Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds f...	24418773
Prothrombin	Ki	=	1000.0	nM	6.0	Competitive inhibition of human thrombin using S-2366 as substrate	24418773
Prothrombin	IC50	=	1300.0	nM	5.89	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	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