Compound Detail

CHEMBL3142955

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N#CNC(CBr)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3142955
Phase	Preclinical
Structure Type	MOL
InChI Key	FOUMIEWWAHFFGZ-HCZOVWHVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.2

MW (Da)

-1.32

ALogP

HBA

HBD

140.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 5.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human alphaherpesvirus 1 CHEMBL377	EC50	5.18	4.775	6600.0	2
Hepatitis B virus CHEMBL613497	EC50	4.7	4.7	19900.0	1
Human alphaherpesvirus 3 CHEMBL613132	EC50	4.68	4.68	20700.0	1
Human alphaherpesvirus 2 CHEMBL370	EC50	4.06	4.06	87700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human alphaherpesvirus 1	EC50	=	6600.0	nM	5.18	Inhibition of plaque formation in monolayers of HSV-1 KOS (TK+)Vero cells by 50%	11585457
Hepatitis B virus	EC50	=	19900.0	nM	4.7	Ability to reduce the viral DNA in HBV infected primary duck hepatocytes to 50%	11585457
Human alphaherpesvirus 3	EC50	=	20700.0	nM	4.68	Inhibition of viral cytopathic effect in infected human foreskin fibroblast cell...	11585457
Human alphaherpesvirus 1	EC50	=	42500.0	nM	4.37	Inhibition of plaque formation in monolayers of HSV-1 E-377(TK+) Vero cells by 5...	11585457
Human alphaherpesvirus 2	EC50	=	87700.0	nM	4.06	Inhibition of viral cytopathic effect in infected human foreskin fibroblast cell...	11585457

PubMed	DOI	Target Context	# Activities
11585457	10.1021/jm010226s	Human alphaherpesvirus 1	3
11585457	10.1021/jm010226s	Human alphaherpesvirus 2	2
11585457	10.1021/jm010226s	Human alphaherpesvirus 3	1
11585457	10.1021/jm010226s	Hepatitis B virus	1

Data from ChEMBL 36 via Core Engine