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

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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