Compound Detail

CHEMBL4066868

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CC(C)(C)c1ccc(S(=O)(=O)NCCCN2CCN(CCCNS(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4066868
Phase	Preclinical
Structure Type	MOL
InChI Key	OXSOXWVENCCWLU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

612.9

MW (Da)

4.31

ALogP

HBA

HBD

98.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.68

EC50 1 meas. best 5.89

Kd 1 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	6.24	6.24	570.0	1
Hepatitis C virus CHEMBL379	EC50	5.89	5.89	1300.0	1
Unchecked CHEMBL612545	IC50	4.68	4.365	21000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	570.0	nM	6.24	Binding affinity to HCV genotype 2A JFH1 protease domain truncated NS3 helicase ...	27810598
Hepatitis C virus	EC50	=	1300.0	nM	5.89	Antiviral activity against HCV genotype 1b infected in human HuH5.2 cells with p...	27810598
Unchecked	IC50	=	21000.0	nM	4.68	Inhibition of HCV NS3 helicase ATP hydrolysis activity in presence of poly(U) RN...	27810598
Unchecked	IC50	=	90000.0	nM	4.05	Inhibition of HCV NS3 helicase DNA unwinding activity using fluorescent DNA subs...	27810598

PubMed	DOI	Target Context	# Activities
27810598	10.1016/j.ejmech.2016.10.043	Unchecked	7
27810598	10.1016/j.ejmech.2016.10.043	Hepatitis C virus	2
27810598	10.1016/j.ejmech.2016.10.043	Huh-5-2	1

Data from ChEMBL 36 via Core Engine