Compound Detail

CHEMBL172389

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Cc1ccc(Cn2cc(C(=N)S)c3c(N)ncnc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL172389
Phase	Preclinical
Structure Type	MOL
InChI Key	KRVQDHJDDLTDEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.4

MW (Da)

2.63

ALogP

HBA

HBD

80.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human betaherpesvirus 5 CHEMBL371	IC50	7.0	6.91	100.0	2
Human alphaherpesvirus 1 CHEMBL377	IC50	5.46	5.46	3500.0	1
KB CHEMBL398	IC50	4.19	4.19	65000.0	1
HFF CHEMBL614071	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human betaherpesvirus 5	IC50	=	100.0	nM	7.0	Antiviral activity against Human Cytomegalovirus (HCMV) replication in a plaque ...	8632411
Human betaherpesvirus 5	IC50	=	150.0	nM	6.82	Antiviral activity in Human Cytomegalovirus Viral infection was evaluated by ELI...	8632411
Human alphaherpesvirus 1	IC50	=	3500.0	nM	5.46	Antiviral activity against HSV-1 replication was evaluated by ELISA	8632411
KB	IC50	=	65000.0	nM	4.19	Cytotoxic activity tested against exponentially growing KB cells, determined by ...	8632411
HFF	IC50	=	100000.0	nM	4.0	Cytotoxicity against HFF cells, estimated by visual scoring of cells not affecte...	8632411

PubMed	DOI	Target Context	# Activities
8632411	10.1021/jm950444j	Human betaherpesvirus 5	2
8632411	10.1021/jm950444j	L1210	2
8632411	10.1021/jm950444j	Human alphaherpesvirus 1	1
8632411	10.1021/jm950444j	HFF	1
8632411	10.1021/jm950444j	KB	1

Data from ChEMBL 36 via Core Engine