Compound Detail

CHEMBL5425205

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COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5425205
Phase	Preclinical
Structure Type	MOL
InChI Key	DCCNZIMOOBWFDR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.4

MW (Da)

3.65

ALogP

HBA

HBD

81.9

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.3

EC50 1 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	IC50	8.3	8.3	5.0	1
Plasma CHEMBL613424	EC50	5.57	5.57	2700.0	1
Plasma kallikrein CHEMBL2000	IC50	5.26	5.26	5500.0	1
Coagulation factor X CHEMBL244	IC50	5.19	5.19	6400.0	1
Unchecked CHEMBL612545	IC50	4.48	4.48	33000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	IC50	=	5.0	nM	8.3	Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated ...	36462436
Plasma	EC50	=	2700.0	nM	5.57	Anticoagulant activity in human platelet-poor plasma assessed as endogenous thro...	36462436
Plasma kallikrein	IC50	=	5500.0	nM	5.26	KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs...	-
Coagulation factor X	IC50	=	6400.0	nM	5.19	Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated...	36462436
Unchecked	IC50	=	33000.0	nM	4.48	Inhibition of bovine trypsin using S-2765 as chromogenic substrate preincubated ...	36462436

PubMed	DOI	Target Context	# Activities
36462436	10.1016/j.ejmech.2022.114855	Plasma	2
36462436	10.1016/j.ejmech.2022.114855	Prothrombin	1
36462436	10.1016/j.ejmech.2022.114855	Coagulation factor X	1
36462436	10.1016/j.ejmech.2022.114855	Unchecked	1

Data from ChEMBL 36 via Core Engine