Compound Detail

CHEMBL4070728

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CCOC(=O)C1=C(CN2CCOCC2)NC(c2ccccn2)=NC1c1ccc(F)cc1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4070728
Phase	Preclinical
Structure Type	MOL
InChI Key	MMVMLQCBLLOBCF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.4

MW (Da)

3.22

ALogP

HBA

HBD

76.0

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.38

IC50 1 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Core antigen CHEMBL1075091	EC50	7.38	7.38	42.0	1
Hepatitis B virus CHEMBL613497	EC50	7.38	7.38	42.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.42	5.42	3800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis B virus	EC50	=	42.0	nM	7.38	Antiviral activity against HBV infected in human HepG2.2.15 replicon cells asses...	29381358
Core antigen	EC50	=	42.0	nM	7.38	Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cell...	28082068
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3800.0	nM	5.42	Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by...	29381358

PubMed	DOI	Target Context	# Activities
29381358	10.1021/acs.jmedchem.7b01914	Hepatitis B virus	1
29381358	10.1021/acs.jmedchem.7b01914	Voltage-gated inwardly rectifying potassium channel KCNH2	1
28082068	10.1016/j.bmc.2016.12.017	Core antigen	1

Data from ChEMBL 36 via Core Engine