Compound Detail

CHEMBL413540

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N.Nc1nc2c(ncn2CO[C@@H](CO)CCP(=O)(O)O)c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL413540
Phase	Preclinical
Structure Type	MOL
InChI Key	HFBYSPVGHNBHHP-FYZOBXCZSA-N
Parent Compound	CHEMBL1185428
Active Moiety	CHEMBL1185428

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.2

MW (Da)

-1.40

ALogP

HBA

HBD

176.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MRC5 CHEMBL614181	IC50	5.77	5.77	1700.0	1
CFU-GM CHEMBL614779	IC50	4.02	4.02	96000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MRC5	IC50	=	1700.0	nM	5.77	In vitro antiviral activity against Human cytomegalovirus (HCMV)strain AD169 in ...	8176714
CFU-GM	IC50	=	96000.0	nM	4.02	In vitro toxicity against colony forming unit granulocyte macrophage (CFU-GM)	8176714

PubMed	DOI	Target Context	# Activities
8176714	10.1021/jm00035a018	Human alphaherpesvirus 1	1
8176714	10.1021/jm00035a018	Human alphaherpesvirus 2	1
8176714	10.1021/jm00035a018	Human immunodeficiency virus 1	1
8176714	10.1021/jm00035a018	Hepatitis B virus	1
8176714	10.1021/jm00035a018	MRC5	1
8176714	10.1021/jm00035a018	CFU-GM	1
8176714	10.1021/jm00035a018	ADMET	1
8176714	10.1021/jm00035a018	IM-9	1
8176714	10.1021/jm00035a018	CCRF-CEM	1
8176714	10.1021/jm00035a018	MOLT-4	1

Data from ChEMBL 36 via Core Engine