Detailed information for compound 621165

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.41 | Formula: C18H17N3O4S
  • H donors: 0 H acceptors: 3 LogP: 3.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1c(=NC(=O)Cc2ccccc2)sc2c1ccc(c2)[N+](=O)[O-]
  • InChi: 1S/C18H17N3O4S/c1-25-10-9-20-15-8-7-14(21(23)24)12-16(15)26-18(20)19-17(22)11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3/b19-18-
  • InChiKey: VZSPDSSSUIYYFT-HNENSFHCSA-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
Echinococcus multilocularis expressed conserved protein 0.0097 0.599 0.599
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.027 0.0417
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2103 0.2516
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.8359 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0103 0.6486 0.776
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2103 0.2103
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1291 0.1291
Schistosoma mansoni hypothetical protein 0.0024 0.0172 0.0206
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.027 1
Schistosoma mansoni hypothetical protein 0.0043 0.1686 0.2017
Mycobacterium ulcerans hypothetical protein 0.0025 0.027 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.027 0.0417
Brugia malayi AMP-binding enzyme family protein 0.0025 0.027 0.0324
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.8359 1
Brugia malayi TAR-binding protein 0.0127 0.8359 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0103 0.6486 1
Schistosoma mansoni tar DNA-binding protein 0.0127 0.8359 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2103 0.2103
Brugia malayi hypothetical protein 0.0053 0.2475 0.2961
Loa Loa (eye worm) RNA binding protein 0.0127 0.8359 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2103 0.2516
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.2475 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.027 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.2475 1
Echinococcus granulosus Protein patched homolog 1 0.0044 0.1812 0.1812
Entamoeba histolytica hypothetical protein 0.0038 0.1291 0.199
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.027 1
Brugia malayi hypothetical protein 0.0038 0.1291 0.1544
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.027 0.0417
Brugia malayi CHE-14 protein 0.0044 0.1812 0.2168
Toxoplasma gondii LsmAD domain-containing protein 0.0053 0.2475 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Schistosoma mansoni patched 1 0.0044 0.1812 0.2168
Brugia malayi hypothetical protein 0.0034 0.0995 0.119
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0172 0.0172
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0105 0.6613 0.7911
Echinococcus granulosus Niemann Pick C1 protein 0.0103 0.6486 0.6486
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.027 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.2475 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.027 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.2603 0.3114
Loa Loa (eye worm) hypothetical protein 0.0053 0.2475 0.2961
Schistosoma mansoni hypothetical protein 0.0043 0.1686 0.2017
Echinococcus granulosus expressed conserved protein 0.0097 0.599 0.599
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.027 0.1093
Schistosoma mansoni tar DNA-binding protein 0.0127 0.8359 1
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.2475 1
Echinococcus multilocularis tar DNA binding protein 0.0127 0.8359 0.8359
Loa Loa (eye worm) TAR-binding protein 0.0127 0.8359 1
Entamoeba histolytica hypothetical protein 0.0038 0.1291 0.199
Brugia malayi RNA binding protein 0.0127 0.8359 1
Echinococcus multilocularis protein patched 0.0044 0.1812 0.1812
Brugia malayi AMP-binding enzyme family protein 0.0025 0.027 0.0324
Schistosoma mansoni tar DNA-binding protein 0.0127 0.8359 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.027 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.027 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0044 0.1812 0.2168
Schistosoma mansoni hypothetical protein 0.0043 0.1686 0.2017
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2103 0.2103
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.1812 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.027 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2103 0.2516
Echinococcus multilocularis Niemann Pick C1 protein 0.0148 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.027 0.0324
Loa Loa (eye worm) hypothetical protein 0.0103 0.6486 0.776
Schistosoma mansoni hypothetical protein 0.0043 0.1686 0.2017
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2103 0.2103
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1291 0.1291
Leishmania major hypothetical protein, conserved 0.0053 0.2475 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2103 0.2516
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.027 0.1093
Echinococcus multilocularis Niemann Pick C1 protein 0.0103 0.6486 0.6486
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1291 0.1544
Onchocerca volvulus 0.0025 0.027 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0172 0.0172
Schistosoma mansoni tar DNA-binding protein 0.0127 0.8359 1
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.2475 1
Echinococcus granulosus sterol regulatory element binding protein 0.0044 0.1812 0.1812
Entamoeba histolytica hypothetical protein 0.0038 0.1291 0.199
Schistosoma mansoni hypothetical protein 0.0038 0.1291 0.1544
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.027 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.027 0.1093
Loa Loa (eye worm) hypothetical protein 0.0025 0.027 0.0324
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.027 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.027 0.0324
Echinococcus multilocularis sterol regulatory element binding protein 0.0044 0.1812 0.1812
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.027 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2103 0.2516
Entamoeba histolytica hypothetical protein 0.0038 0.1291 0.199
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.2475 1
Schistosoma mansoni tar DNA-binding protein 0.0127 0.8359 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1812 0.2168
Echinococcus granulosus tar DNA binding protein 0.0127 0.8359 0.8359
Echinococcus multilocularis protein dispatched 1 0.0051 0.2309 0.2309
Loa Loa (eye worm) hypothetical protein 0.0025 0.027 0.0324

Activities

No activities found for this compound.

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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