Detailed information for compound 1048494

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.461 | Formula: C20H21N3O8S
  • H donors: 1 H acceptors: 6 LogP: 1.51 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N[C@H](C(=O)O[C@@H]([C@H]1C(=O)N2[C@H]1SC=C2C(=O)OCc1ccc(cc1)[N+](=O)[O-])C)C
  • InChi: 1S/C20H21N3O8S/c1-10(21-12(3)24)19(26)31-11(2)16-17(25)22-15(9-32-18(16)22)20(27)30-8-13-4-6-14(7-5-13)23(28)29/h4-7,9-11,16,18H,8H2,1-3H3,(H,21,24)/t10-,11+,16-,18-/m0/s1
  • InChiKey: IXUJDIQEAUXCJP-YYNKCLGXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0089 0.0714 0.1936
Brugia malayi Receptor family ligand binding region containing protein 0.0089 0.0714 0.0681
Echinococcus granulosus GA binding protein alpha chain 0.0082 0.0613 0.0122
Loa Loa (eye worm) hypothetical protein 0.0176 0.204 0.196
Echinococcus granulosus neutral amino acid transporter 0.0257 0.3277 0.2926
Schistosoma mansoni glutamate receptor kainate 0.0189 0.2235 0.2497
Brugia malayi metabotropic glutamate receptor type 2 0.03 0.3927 0.4727
Brugia malayi Guanylyl cyclase protein 23 0.0089 0.0714 0.0681
Echinococcus granulosus excitatory amino acid transporter 3 0.0257 0.3277 0.2926
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0114 0.11 0.0634
Echinococcus multilocularis glutamate receptor 2 0.0189 0.2235 0.1828
Loa Loa (eye worm) hypothetical protein 0.0089 0.0714 0.0622
Schistosoma mansoni aldehyde dehydrogenase 0.0121 0.12 0.1288
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0431 0.5914 0.57
Onchocerca volvulus Poor gastrulation protein homolog 0.0087 0.0692 0.1867
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0431 0.5914 0.57
Loa Loa (eye worm) fli-1 protein 0.0249 0.315 0.3081
Loa Loa (eye worm) hypothetical protein 0.0089 0.0714 0.0622
Schistosoma mansoni metabotropic glutamate receptor 0.0488 0.6787 0.7819
Echinococcus granulosus glutamate NMDA receptor subunit 0.0189 0.2235 0.1828
Echinococcus granulosus atrial natriuretic peptide receptor 0.0089 0.0714 0.0228
Echinococcus multilocularis tumor protein p63 0.0329 0.4368 0.4073
Leishmania major extracellular receptor, putative 0.0089 0.0714 0.5267
Echinococcus granulosus neutral amino acid transporter A 0.0257 0.3277 0.2926
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0228 0.2829 0.2453
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0174 0.5
Echinococcus multilocularis glutamate receptor 2 0.0277 0.3582 0.3246
Loa Loa (eye worm) glutamate receptor 0.0211 0.2579 0.2505
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0082 0.0613 0.0519
Schistosoma mansoni protein kinase 0.0089 0.0714 0.0719
Echinococcus multilocularis NMDA receptor 0.0228 0.2829 0.2453
Loa Loa (eye worm) glutamate receptor 1 0.0189 0.2235 0.2157
Schistosoma mansoni glutamate receptor NMDA 0.0277 0.3582 0.4072
Schistosoma mansoni thyroid hormone receptor 0.0147 0.1605 0.1761
Loa Loa (eye worm) hypothetical protein 0.0089 0.0714 0.0622
Brugia malayi hypothetical protein 0.0089 0.0714 0.0681
Loa Loa (eye worm) hypothetical protein 0.0053 0.0174 0.0076
Echinococcus multilocularis excitatory amino acid transporter 3 0.0257 0.3277 0.2926
Echinococcus multilocularis glutamate receptor 2 0.0203 0.2452 0.2057
Schistosoma mansoni glutamate receptor kainate 0.0342 0.4566 0.5223
Echinococcus granulosus excitatory amino acid transporter 2 0.0257 0.3277 0.2926
Echinococcus granulosus excitatory amino acid transporter 2 0.0257 0.3277 0.2926
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0176 0.204 0.196
Loa Loa (eye worm) hypothetical protein 0.0089 0.0714 0.0622
Schistosoma mansoni ets-related 0.0249 0.315 0.3567
Echinococcus multilocularis neutral amino acid transporter A 0.0257 0.3277 0.2926
Echinococcus granulosus tumor protein p63 0.0329 0.4368 0.4073
Loa Loa (eye worm) hypothetical protein 0.0089 0.0714 0.0622
Loa Loa (eye worm) hypothetical protein 0.0089 0.0714 0.0622
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.12 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.12 1
Schistosoma mansoni ATP-binding cassette transporter 0.0189 0.2235 0.2497
Echinococcus granulosus glutamate receptor 2 0.0277 0.3582 0.3246
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0121 0.12 0.074
Echinococcus multilocularis nmda type glutamate receptor 0.0089 0.0714 0.0228
Echinococcus granulosus receptor type guanylyl cyclase 0.0089 0.0714 0.0228
Echinococcus granulosus Excitatory amino acid transporter 0.0257 0.3277 0.2926
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0114 0.11 0.0634
Schistosoma mansoni glutamate receptor kainate 0.0342 0.4566 0.5223
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0123 0.123 0.0771
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0101 0.0903 0.094
Onchocerca volvulus 0.0089 0.0714 0.1936
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.12 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0101 0.0903 0.094
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0101 0.0903 0.0427
Echinococcus multilocularis GPCR, family 3, C terminal 0.0087 0.0692 0.0205
Schistosoma mansoni hypothetical protein 0.0087 0.0692 0.0694
Loa Loa (eye worm) RGC/RGC protein kinase 0.0089 0.0714 0.0622
Echinococcus granulosus nmda type glutamate receptor 0.0116 0.1131 0.0666
Echinococcus multilocularis receptor type guanylyl cyclase 0.0089 0.0714 0.0228
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0431 0.5914 0.57
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0121 0.12 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0228 0.2829 0.2453
Echinococcus multilocularis GA binding protein alpha chain 0.0082 0.0613 0.0122
Schistosoma mansoni hypothetical protein 0.0123 0.123 0.1323
Echinococcus multilocularis neutral amino acid transporter A 0.0257 0.3277 0.2926
Loa Loa (eye worm) hypothetical protein 0.0101 0.0903 0.0812
Trypanosoma cruzi extracellular receptor, putative 0.0089 0.0714 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0257 0.3277 0.2926
Chlamydia trachomatis neutral amino acid transporter 0.0114 0.11 0.3357
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0089 0.0714 0.0228
Echinococcus multilocularis excitatory amino acid transporter 2 0.0257 0.3277 0.2926
Echinococcus granulosus neutral amino acid transporter A 0.0257 0.3277 0.2926
Treponema pallidum glutamate/aspartate transporter 0.0114 0.11 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0257 0.3277 0.5
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0176 0.204 0.196
Brugia malayi Fli-1 protein 0.0249 0.315 0.3749
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0431 0.5914 0.57
Loa Loa (eye worm) excitatory amino acid transporter 0.0257 0.3277 0.321
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0277 0.3582 0.3246
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0123 0.123 0.0771
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0174 0.5
Chlamydia trachomatis glutamate symporter 0.0257 0.3277 1
Echinococcus granulosus GPCR family 3 C terminal 0.0087 0.0692 0.0205
Entamoeba histolytica hypothetical protein 0.0089 0.0714 0.5
Loa Loa (eye worm) glutamate receptor 0.0575 0.8113 0.8094
Treponema pallidum glutamate transporter 0.0114 0.11 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0087 0.0692 0.1867
Loa Loa (eye worm) hypothetical protein 0.0101 0.0903 0.0812
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0087 0.0692 0.0653
Loa Loa (eye worm) hypothetical protein 0.0089 0.0714 0.0622
Brugia malayi Glutamate receptor 1 precursor 0.0189 0.2235 0.2596
Echinococcus granulosus sodium:dicarboxylate symporter 0.0257 0.3277 0.2926
Echinococcus multilocularis excitatory amino acid transporter 2 0.0257 0.3277 0.2926
Schistosoma mansoni glutamate receptor NMDA 0.0189 0.2235 0.2497
Schistosoma mansoni aldehyde dehydrogenase 0.0121 0.12 0.1288
Toxoplasma gondii aldehyde dehydrogenase 0.0121 0.12 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.07 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0189 0.2235 0.1828
Echinococcus granulosus tyrosine kinase 0.0089 0.0714 0.0228
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0257 0.3277 0.2926
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0101 0.0903 0.0427
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0611 0.8653 1
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.0174 0.5
Brugia malayi Glutamate receptor 2 precursor 0.0189 0.2235 0.2596
Brugia malayi Metabotropic glutamate receptor precursor. 0.0575 0.8113 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0488 0.6787 0.6619
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0101 0.0903 0.094
Schistosoma mansoni tyrosine kinase 0.0089 0.0714 0.0719
Echinococcus granulosus nmda type glutamate receptor 0.0089 0.0714 0.0228
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0431 0.5914 0.57
Loa Loa (eye worm) hypothetical protein 0.0087 0.0692 0.0599
Schistosoma mansoni glutamate receptor AMPA 0.0189 0.2235 0.2497
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0121 0.12 0.074
Schistosoma mansoni gabp alpha 0.0082 0.0613 0.0601
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0114 0.11 0.1171
Loa Loa (eye worm) RGC/RGC protein kinase 0.0089 0.0714 0.0622
Echinococcus multilocularis Excitatory amino acid transporter 0.0257 0.3277 0.2926
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0488 0.6787 0.6619
Echinococcus granulosus glutamate receptor 2 0.0203 0.2452 0.2057
Brugia malayi Ets-domain containing protein 0.0082 0.0613 0.0553
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0257 0.3277 1
Echinococcus granulosus Excitatory amino acid transporter 0.0257 0.3277 0.2926
Loa Loa (eye worm) hypothetical protein 0.07 1 1
Loa Loa (eye worm) glutamate receptor 2 0.0189 0.2235 0.2157
Schistosoma mansoni glutamate receptor AMPA 0.0189 0.2235 0.2497
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0257 0.3277 0.2926
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0089 0.0714 0.0681
Echinococcus multilocularis thyroid hormone receptor alpha 0.0147 0.1605 0.1166
Schistosoma mansoni tyrosine kinase 0.0089 0.0714 0.0719
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0269 0.3462 0.312
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0121 0.12 0.3662
Brugia malayi Receptor family ligand binding region containing protein 0.0176 0.204 0.2351
Brugia malayi Excitatory amino acid transporter 0.0257 0.3277 0.3909
Echinococcus multilocularis neutral amino acid transporter A 0.0257 0.3277 0.2926
Loa Loa (eye worm) RGC/RGC protein kinase 0.0089 0.0714 0.0622
Brugia malayi Ets-domain containing protein 0.0082 0.0613 0.0553
Echinococcus multilocularis tyrosine kinase 0.0089 0.0714 0.0228
Echinococcus multilocularis nmda type glutamate receptor 0.0116 0.1131 0.0666
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0277 0.3582 0.3246
Schistosoma mansoni thyroid hormone receptor 0.0147 0.1605 0.1761
Loa Loa (eye worm) hypothetical protein 0.007 0.0432 0.0337
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0089 0.0714 0.1936
Schistosoma mansoni hypothetical protein 0.0074 0.0497 0.0466
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0089 0.0714 0.0622
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0431 0.5914 0.57
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0257 0.3277 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0228 0.2829 0.2453
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0114 0.11 0.1171
Schistosoma mansoni metabotropic glutamate receptor 0.03 0.3927 0.4475
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0257 0.3277 0.3716
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0487 0.6765 0.8303
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.0174 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 200 ug ml-1 Antibacterial activity against permeabilizing agent polymyxin B-treated Escherichia coli ATCC 25922 after 18 hrs by liquid dilution method ChEMBL. 19427205

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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