Detailed information for compound 915609

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.456 | Formula: C21H17N5O3S
  • H donors: 2 H acceptors: 2 LogP: 4.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccccc1)N/N=C/c1ccc(cc1)OCc1ccc2c(c1)[n+]([O-])on2
  • InChi: 1S/C21H17N5O3S/c27-26-20-12-16(8-11-19(20)25-29-26)14-28-18-9-6-15(7-10-18)13-22-24-21(30)23-17-4-2-1-3-5-17/h1-13H,14H2,(H2,23,24,30)/b22-13+
  • InChiKey: WNSFSEDWGOLSMJ-LPYMAVHISA-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
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1308 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0032 0.0348 0.0348
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0032 0.0348 0.0348
Schistosoma mansoni nuclear hormone receptor 0.0032 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Onchocerca volvulus 0.0039 0.058 0.109
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0032 0.0348 0.0348
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0032 0.0348 0.0735
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.1308 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0032 0.0348 0.0735
Brugia malayi Steroid receptor seven-up type 2 0.0032 0.0348 0.0735
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0569 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0032 0.0348 0.0348
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0569 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0569 1
Onchocerca volvulus Peroxidase homolog 0.0039 0.058 0.109
Onchocerca volvulus 0.0039 0.058 0.109
Onchocerca volvulus Peroxidasin homolog 0.0039 0.058 0.109
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3352 0.3352
Onchocerca volvulus Chorion peroxidase homolog 0.0039 0.058 0.109
Loa Loa (eye worm) blistered cuticle protein 3 0.0039 0.058 0.1225
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0032 0.0348 0.0735
Brugia malayi hypothetical protein 0.0037 0.0496 0.1049
Onchocerca volvulus 0.0039 0.058 0.109
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0032 0.0348 0.0348
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0032 0.0348 0.0735
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0569 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.1308 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0496 0.0496
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0032 0.0348 0.0735
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0032 0.0348 0.0735
Entamoeba histolytica hypothetical protein 0.0037 0.0496 0.8713
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3352 0.3352
Brugia malayi Blistered cuticle protein 3 0.0039 0.058 0.1225
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Echinococcus multilocularis FTZ F1 alpha 0.0032 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0569 0.0569
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0032 0.0348 0.0735
Schistosoma mansoni alpha-glucosidase 0.0152 0.3985 0.3985
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0032 0.0348 0.0735
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0032 0.0348 0.0735
Brugia malayi Animal haem peroxidase family protein 0.0039 0.058 0.1225
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0032 0.0348 0.0735
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Onchocerca volvulus Dual oxidase homolog 0.0039 0.058 0.109
Onchocerca volvulus 0.0102 0.2475 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0176 0.473 0.473
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Schistosoma mansoni thyroid hormone receptor 0.0032 0.0348 0.0348
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0032 0.0348 0.0735
Onchocerca volvulus Peroxidasin homolog 0.0039 0.058 0.109
Brugia malayi photoreceptor-specific nuclear receptor 0.0032 0.0348 0.0735
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0032 0.0348 0.0348
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0569 0.1204
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1308 1
Brugia malayi ecdysteroid receptor 0.0032 0.0348 0.0735
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Schistosoma mansoni retinoic acid receptor RXR 0.0032 0.0348 0.0348
Schistosoma mansoni thyroid hormone receptor 0.0032 0.0348 0.0348
Entamoeba histolytica hypothetical protein 0.0037 0.0496 0.8713
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0032 0.0348 0.0348
Brugia malayi TAR-binding protein 0.0131 0.3352 0.7086
Schistosoma mansoni hypothetical protein 0.035 1 1
Brugia malayi Animal haem peroxidase family protein 0.0039 0.058 0.1225
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1308 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Onchocerca volvulus Peroxidase homolog 0.0039 0.058 0.109
Schistosoma mansoni RAR-like nuclear receptor 0.0032 0.0348 0.0348
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.1308 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0032 0.0348 0.0348
Schistosoma mansoni alpha glucosidase 0.0039 0.0569 0.0569
Loa Loa (eye worm) hypothetical protein 0.0032 0.0348 0.0735
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 0.0348 0.0348
Brugia malayi Animal haem peroxidase family protein 0.0039 0.058 0.1225
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0032 0.0348 0.0348
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0032 0.0348 0.0735
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0131 0.3352 0.7086
Loa Loa (eye worm) animal heme peroxidase 0.0039 0.058 0.1225
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0032 0.0348 0.0348
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0569 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0569 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0032 0.0348 0.0348
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1308 0.1308
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0496 0.0496
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Echinococcus multilocularis lysosomal alpha glucosidase 0.0176 0.473 0.473
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 0.0348 0.0348
Brugia malayi nuclear receptor NHR-88 0.0032 0.0348 0.0735
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Echinococcus multilocularis geminin 0.035 1 1
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3352 0.3352
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0032 0.0348 0.0735
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0032 0.0348 0.0735
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0569 0.1204
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0032 0.0348 0.0735
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Schistosoma mansoni steroid hormone receptor ad4bp 0.0032 0.0348 0.0348
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Schistosoma mansoni coup transcription factor 0.0032 0.0348 0.0348
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0569 1
Brugia malayi Animal haem peroxidase family protein 0.0039 0.058 0.1225
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0032 0.0348 0.0348
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0569 0.4351
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.3352 0.7086
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.3301 0.6979
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0032 0.0348 0.0735
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0569 0.4351
Brugia malayi hypothetical protein 0.0039 0.058 0.1225
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0032 0.0348 0.0735
Echinococcus multilocularis peroxidasin 0.0039 0.058 0.058
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0569 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 0.0348 0.0348
Brugia malayi Glycosyl hydrolases family 31 protein 0.0176 0.473 1
Brugia malayi Peroxidasin 0.0039 0.058 0.1225
Loa Loa (eye worm) hypothetical protein 0.0032 0.0348 0.0735
Loa Loa (eye worm) hypothetical protein 0.0032 0.0348 0.0735
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.3352 0.7086
Echinococcus granulosus tar DNA binding protein 0.0131 0.3352 0.3352
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3352 0.3352
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0032 0.0348 0.0348
Schistosoma mansoni hypothetical protein 0.035 1 1
Loa Loa (eye worm) TAR-binding protein 0.0131 0.3352 0.7086
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0032 0.0348 0.0735
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.3301 0.6979
Loa Loa (eye worm) hypothetical protein 0.0032 0.0348 0.0735
Schistosoma mansoni peroxidasin 0.0039 0.058 0.058
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0569 1
Brugia malayi Nuclear hormone receptor-like 1 0.0032 0.0348 0.0735
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Trypanosoma brucei glucosidase, putative 0.0039 0.0569 1
Loa Loa (eye worm) animal heme peroxidase 0.0039 0.058 0.1225
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Echinococcus multilocularis tar DNA binding protein 0.0131 0.3352 0.3352
Loa Loa (eye worm) hypothetical protein 0.0032 0.0348 0.0735
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0032 0.0348 0.0348
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0032 0.0348 0.0348
Entamoeba histolytica hypothetical protein 0.0037 0.0496 0.8713
Loa Loa (eye worm) animal heme peroxidase 0.0039 0.058 0.1225
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0569 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0348 0.0735
Brugia malayi steroid hormone receptor 0.0032 0.0348 0.0735
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0569 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0569 0.0569
Schistosoma mansoni peroxidasin 0.0039 0.058 0.058
Entamoeba histolytica hypothetical protein 0.0037 0.0496 0.8713
Brugia malayi Animal haem peroxidase family protein 0.0039 0.058 0.1225
Loa Loa (eye worm) hypothetical protein 0.0032 0.0348 0.0735
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0032 0.0348 0.0348
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.1308 0.1308
Loa Loa (eye worm) hypothetical protein 0.0032 0.0348 0.0735
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3352 0.3352
Echinococcus granulosus FTZ F1 alpha 0.0032 0.0348 0.0348
Echinococcus granulosus ecdysone induced protein 78C 0.0032 0.0348 0.0348
Schistosoma mansoni alpha-glucosidase 0.0152 0.3985 0.3985
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0496 0.0496
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0569 1
Brugia malayi RNA binding protein 0.0131 0.3352 0.7086
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Schistosoma mansoni hypothetical protein 0.0037 0.0496 0.0496
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.058 0.1225
Brugia malayi MH2 domain containing protein 0.0129 0.3301 0.6979
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.1308 0.1308
Echinococcus multilocularis lysosomal alpha glucosidase 0.0176 0.473 0.473
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0032 0.0348 0.0348
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0032 0.0348 0.0735
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1308 0.1308
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0176 0.473 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0569 1
Brugia malayi nuclear hormone receptor 0.0032 0.0348 0.0735
Loa Loa (eye worm) animal heme peroxidase 0.0039 0.058 0.1225
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0032 0.0348 0.0735
Echinococcus granulosus peroxidasin 0.0039 0.058 0.058
Loa Loa (eye worm) steroid hormone receptor 0.0032 0.0348 0.0735

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 7 uM Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi Tulahuen 2 assessed as parasite growth inhibition after 5 days ChEMBL. No reference
ID50 (binding) = 75 uM Inhibition of Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorimetric analysis relative to control ChEMBL. No reference
Inhibition (binding) = 95 % Inhibition of Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as substrate at 100 uM at pH 7.3 measured for 10 mins by spectrofluorimetric analysis relative to control ChEMBL. No reference

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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