Chemical Information
Antiviral agent ID	DrugRepV_7256
Antiviral agent name	3-{[(4-chlorophenyl)methyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole
IUPAC Name	3-{[(4-chlorophenyl)methyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole
SMILES (canonical)	CN1C(CN2C=NC(Cl)=C2Cl)=NN=C1SCC1=CC=C(Cl)C=C1
Molecular Formula	C14H12Cl3N5S
Molecular Weight (g/mol)	388.7
InChl	InChI=1S/C14H12Cl3N5S/c1-21-11(6-22-8-18-12(16)13(22)17)19-20-14(21)23-7-9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3
Structural Information
Clinical Information
Biological Information
Secondary Indication	Yellow fever virus (YFV) NA 17D
Secondary Indication (Approaches)	Experimental
Secondary Indication (Methods)	In-vitro
Secondary Indication (Model system) [cell lines/ animal models]	Vero
Secondary Indication (Mode of drug delivery)	Culture
Secondary Indication (Duration of drug delivery)	6 days
Secondary Indication (Drug concentration)	>100 μM
Secondary Indication (Cell based assay)	Plaque assay
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	IC50 [ 50 % ]
Secondary Indication (Cytotoxicity)	>100 μM
Reference	Kampmann T, Yennamalli R, Campbell P, Stoermer MJ, Fairlie DP, Kobe B, Young PR..In silico screening of small molecule libraries using the dengue virus envelope E protein has identified compounds with antiviral activity against multiple flaviviruses..Antiviral Res. 2009 Dec;84(3):234-41. doi: 10.1016/j.antiviral.2009.09.007. Epub 2009 Sep 23. PMID:19781577
Comment	The biological activity of selected compounds identified from this screen revealed low micromolar antiviral potency against dengue virus for two of the compounds. These results also provide the first evidence that compounds selected to bind to this ligand binding site on the flavivirus E protein abrogate fusion activity.