Compound Detail

CHEMBL243987

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CCCCCCCC/C=C/c1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL243987
Phase	Preclinical
Structure Type	MOL
InChI Key	XCUVCUUCTRZEOI-FMQYZMKESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

3.39

ALogP

HBA

HBD

97.7

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 6.14

IC50 1 meas. best 4.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human alphaherpesvirus 3 CHEMBL613132	EC50	6.14	5.5467	720.0	3
Human betaherpesvirus 5 CHEMBL371	EC50	5.08	4.87	8400.0	2
Thymidine kinase CHEMBL4784	IC50	4.19	4.19	65000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human alphaherpesvirus 3	EC50	=	720.0	nM	6.14	Antiviral activity against TK+ VZV YS in HEL cells assessed as reduction of viru...	17622128
Human alphaherpesvirus 3	EC50	=	1200.0	nM	5.92	Antiviral activity against TK+ VZV OKA in HEL cells assessed as reduction of vir...	17622128
Human betaherpesvirus 5	EC50	=	8400.0	nM	5.08	Antiviral activity against HCMV Davis in HEL cells assessed as reduction of viru...	17622128
Human betaherpesvirus 5	EC50	=	22000.0	nM	4.66	Antiviral activity against HCMV AD169 in HEL cells assessed as reduction of viru...	17622128
Human alphaherpesvirus 3	EC50	=	26000.0	nM	4.58	Antiviral activity against thymidine kinase deficient VZV YS/R in HEL cells asse...	17622128
Thymidine kinase	IC50	=	65000.0	nM	4.19	Inhibition of VZV thymidine kinase	17622128

PubMed	DOI	Target Context	# Activities
17622128	10.1021/jm070210n	Human alphaherpesvirus 3	4
17622128	10.1021/jm070210n	HEL	2
17622128	10.1021/jm070210n	Human betaherpesvirus 5	2
17622128	10.1021/jm070210n	Thymidine kinase	1

Data from ChEMBL 36 via Core Engine