| Chemical Information | |
| Antiviral agent ID | DrugRepV_5739 | |
| Antiviral agent name | Niguldipine |  |
| IUPAC Name | 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |  |
| SMILES (canonical) | CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC | |
| SMILES (isomeric) | CC1=C([C@@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC | |
| Molecular Formula | C36H39N3O6 | |
| Molecular Weight (g/mol) | 609.723 | |
| InChl | InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1 | |
| Structural Information | |
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| Clinical Information | |
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Primary Indication (Clinical trial phases) | Experimental
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| Biological Information | |
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Secondary Indication | Dengue virus (DENV) 2 New Guinea C |   |
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Secondary Indication (Approaches) | Experimental-HTS | |
| Secondary Indication (Methods) | In-vitro | |
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Secondary Indication (Model system) [cell lines/ animal models] | HEK-293
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Secondary Indication (Mode of viral infection) | Culture
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Secondary Indication (Viral titer) | 0.5 MOI
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Secondary Indication (Mode of drug delivery) | Culture
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Secondary Indication (Time of drug delivery) | Post infection
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Secondary Indication (Duration of drug delivery) | 48 hours
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Secondary Indication (Drug concentration) | 5.77 ± 0.37 μM
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Secondary Indication (Cell based assay) | Fluorescence-based assay
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Secondary Indication (Change) | Decrease
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Secondary Indication (Type of Inhibition) | IC50 [ 50 % ] | |
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Reference | Shum D, Smith JL, Hirsch AJ, Bhinder B, Radu C, Stein DA, Nelson JA, FrÌÄå_h K, Djaballah H..High-content assay to identify inhibitors of dengue virus infection..Assay Drug Dev Technol. 2010 Oct;8(5):553-70. doi: 10.1089/adt.2010.0321. PMID:20973722
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Comment | Nuclease of Dengue virus was targetd. Assay control statistics show an average Z‰Ûª of 0.63, indicative of a robust assay in this cell-based format. Using a threshold of >80% DENV inhibition with <20% cellular cytotoxicity, 79 compounds were initially scored as positive hits. A follow-up screen confirmed 73 compounds with IC50 potencies ranging from 60 nM to 9 mM and yielding a hit rate of 1.3%. Over half of the confirmed hits are known to target trans- porters, receptors, and protein kinases, providing potential opportunity for drug repurposing to treat DENV infections.
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