Compound Detail

CHEMBL2094066

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C[C@@H]1O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2094066
Phase	Preclinical
Structure Type	MOL
InChI Key	FHBOHRZOOVSDLE-UGPZEQBLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.6

MW (Da)

2.64

ALogP

HBA

HBD

67.5

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human betaherpesvirus 5 CHEMBL371	IC50	6.7	6.7	200.0	1
Human alphaherpesvirus 1 CHEMBL377	IC50	4.7	4.7	20000.0	1
Homo sapiens CHEMBL372	IC50	4.5	4.5	32000.0	1
KB CHEMBL398	IC50	4.22	4.22	60000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human betaherpesvirus 5	IC50	=	200.0	nM	6.7	Antiviral activity assayed by ability to inhibit Towne strain of HCMV virus	9575044
Human alphaherpesvirus 1	IC50	=	20000.0	nM	4.7	Antiviral activity evaluated by their ability to inhibit the KOS strain of herpe...	9575044
Homo sapiens	IC50	=	32000.0	nM	4.5	Compound was evaluated for the cytotoxicity scored on HFF cells at time of HCMV ...	9575044
KB	IC50	=	60000.0	nM	4.22	Compound was evaluated for the cytotoxicity by the inhibition of KB cell growth.	9575044

PubMed	DOI	Target Context	# Activities
9575044	10.1021/jm970545c	Human betaherpesvirus 5	2
9575044	10.1021/jm970545c	Human alphaherpesvirus 1	1
9575044	10.1021/jm970545c	Homo sapiens	1
9575044	10.1021/jm970545c	KB	1

Data from ChEMBL 36 via Core Engine