NSC157058   Click here for help

GtoPdb Ligand ID: 9652

Compound class: Synthetic organic
Comment: NSC157058, the most potent compound reported in this paper [1], is a Zikavirus protease inhibitor, possibly binding at the NS2B-NS3 interface. It was also an inhibitor of ZIKV propagation in human fetal neural progenitor cells and in vivo in SJL mice [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 67.35
Molecular weight 188.96
XLogP 1.92
No. Lipinski's rules broken 0
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Canonical SMILES Clc1nc2n[nH]nc2nc1Cl
Isomeric SMILES Clc1nc2n[nH]nc2nc1Cl
InChI InChI=1S/C4HCl2N5/c5-1-2(6)8-4-3(7-1)9-11-10-4/h(H,7,8,9,10,11)
Selectivity at other protein targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Zika virus genome polyprotein ZIKV Allosteric modulator Inhibition 6.1 pIC50 - 1
pIC50 6.1 (IC50 8.2x10-7 M) [1]