Compound Detail

CHEMBL5435750

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CC(C)(C)C(=O)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5435750
Phase	Preclinical
Structure Type	MOL
InChI Key	YXPRTMWKIGRBPY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.4

MW (Da)

3.78

ALogP

HBA

HBD

72.7

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.0

EC50 1 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	IC50	9.0	9.0	1.0	1
Plasma CHEMBL613424	EC50	5.75	5.75	1800.0	1
Unchecked CHEMBL612545	IC50	4.59	4.59	25700.0	1
Plasma kallikrein CHEMBL2000	IC50	4.26	4.26	55000.0	1

Parameter	Value	Units	Species
T1/2	0.07833	hr	Rattus norvegicus
T1/2	0.2	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	IC50	=	1.0	nM	9.0	Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated ...	36462436
Plasma	EC50	=	1800.0	nM	5.75	Anticoagulant activity in human platelet-poor plasma assessed as endogenous thro...	36462436
Unchecked	IC50	=	25700.0	nM	4.59	Inhibition of bovine trypsin using S-2765 as chromogenic substrate preincubated ...	36462436
Plasma kallikrein	IC50	=	55000.0	nM	4.26	KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs...	-

PubMed	DOI	Target Context	# Activities
36462436	10.1016/j.ejmech.2022.114855	Plasma	2
36462436	10.1016/j.ejmech.2022.114855	ADMET	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