Compound Detail

CHEMBL3115898

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N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3115898
Phase	Preclinical
Structure Type	MOL
InChI Key	POKJOCMEXOIRCT-IZLXSDGUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

557.7

MW (Da)

3.48

ALogP

HBA

HBD

157.4

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.96

Ki 2 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vitamin K-dependent protein C CHEMBL4444	Ki	6.52	6.52	300.0	1
Vitamin K-dependent protein C CHEMBL4444	IC50	5.96	5.96	1100.0	1
Prothrombin CHEMBL204	Ki	5.22	5.22	6000.0	1
Prothrombin CHEMBL204	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vitamin K-dependent protein C	Ki	=	300.0	nM	6.52	Competitive inhibition of human APC using S-2366 as substrate	24418773
Vitamin K-dependent protein C	IC50	=	1100.0	nM	5.96	Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds f...	24418773
Prothrombin	Ki	=	6000.0	nM	5.22	Competitive inhibition of human thrombin using S-2366 as substrate	24418773
Prothrombin	IC50	=	12000.0	nM	4.92	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	No relevant target	1
24418773	10.1016/j.bmcl.2013.12.094	Unchecked	1

Data from ChEMBL 36 via Core Engine