Chemical Information
Antiviral agent ID	DrugRepV_7891
Antiviral agent name	(5-chloropyridin-3-yl) 3-nitrobenzoate
IUPAC Name	(5-chloropyridin-3-yl) 3-nitrobenzoate
SMILES (canonical)	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC2=CC(=CN=C2)Cl
Molecular Formula	C12H7ClN2O4
Molecular Weight (g/mol)	278.65
InChl	InChI=1S/C12H7ClN2O4/c13-9-5-11(7-14-6-9)19-12(16)8-2-1-3-10(4-8)15(17)18/h1-7H
Common Name	(5-chloropyridin-3-yl) 3-nitrobenzoate
Synonyms	CHEMBL252663 | 5-chloropyridin-3-yl 3-nitrobenzoate
Structural Information
Clinical Information
Biological Information
Secondary Indication	Severe acute respiratory syndrome coronavirus (SARS-CoV) NA NA
Secondary Indication (Approaches)	Experimental
Secondary Indication (Drug concentration)	684 nM
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	IC50 [ 50 % ]
Reference	Niu C, Yin J, Zhang J, Vederas JC, James MN..Molecular docking identifies the binding of 3-chloropyridine moieties specifically to the S1 pocket of SARS-CoV Mpro..Bioorg Med Chem. 2008 Jan 1;16(1):293-302. doi: 10.1016/j.bmc.2007.09.034. PMCID: PMC7127602. PMID:17931870
Comment	The 3C-like main proteinase of the severe acute respiratory syndrome (SARS) coronavirus, SARS-CoV Mpro, is widely considered to be a major drug target for the development of anti-SARS treatment. Based on the chemical structure of a lead com- pound from a previous screening, we have designed and synthesized a number of non-peptidyl inhibitors, some of which have shown significantly improved inhibitory activity against SARS-CoV Mpro with IC50 values of ????60 nM