Detailed information for compound 1623218

Basic information

Technical information
  • TDR Targets ID: 1623218
  • Name: bis[2-fluoro-2,2-bis(hydroxy-oxidoamino)ethox y]methanethione
  • MW: 350.168 | Formula: C5H4F2N4O10S
  • H donors: 0 H acceptors: 8 LogP: 1.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(OCC([N+](=O)[O-])([N+](=O)[O-])F)OCC([N+](=O)[O-])([N+](=O)[O-])F
  • InChi: 1S/C5H4F2N4O10S/c6-4(8(12)13,9(14)15)1-20-3(22)21-2-5(7,10(16)17)11(18)19/h1-2H2
  • InChiKey: WMUNXAZWYPTWDQ-UHFFFAOYSA-N  

Network

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Synonyms

  • bis(2-fluoro-2,2-dinitroethoxy)methanethione
  • 1-fluoro-2-[2-fluoro-2,2-bis(hydroxy-oxidoazaniumyl)ethoxy]carbothioyloxy-N,N'-dihydroxyethane-1,1-diamine oxide
  • bis[2-fluoro-2,2-bis(hydroxy-oxido-amino)ethoxy]methanethione
  • 1-fluoro-2-[2-fluoro-2,2-bis(hydroxy-oxido-ammonio)ethoxy]carbothioyloxy-N,N'-dihydroxy-ethane-1,1-diamine oxide
  • bis(2-fluoro-2,2-dinitro-ethoxy)methanethione
  • 1-fluoro-2-[[2-fluoro-2,2-bis(hydroxy-oxidoammonio)ethoxy]-thioxomethoxy]-N,N'-dihydroxyethane-1,1-diamine oxide
  • 1-fluoro-2-[2-fluoro-2,2-bis(hydroxy-oxido-azaniumyl)ethoxy]carbothioyloxy-N,N'-dihydroxy-ethane-1,1-diamine oxide
  • 70096-91-2
  • NCI60_002693
  • NSC 312439
  • AIDS-128980
  • AIDS128980
  • NSC312439
  • O,O-Bis(2-fluoro-2,2-bis(hydroxy(oxido)amino)ethyl) thiocarbonate

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
Trichomonas vaginalis histone deacetylase, putative 0.273 1 0.5
Brugia malayi Histone deacetylase 1 0.273 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0919 0.2148 0.1706
Echinococcus granulosus histone deacetylase 6 0.2439 0.8738 0.8667
Toxoplasma gondii histone deacetylase HDAC4 0.1164 0.321 0.321
Echinococcus granulosus epidermal growth factor receptor 0.1711 0.5581 0.5332
Echinococcus multilocularis histone deacetylase 6 0.2439 0.8738 0.8678
Schistosoma mansoni tyrosine kinase 0.091 0.2106 0.1662
Loa Loa (eye worm) histone deacetylase 3 0.273 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.273 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0547 0.0533 0.0078
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0919 0.2148 0.1706
Echinococcus multilocularis histone deacetylase 6 0.2419 0.865 0.8585
Loa Loa (eye worm) histone deacetylase 11 0.1164 0.321 0.2828
Trypanosoma brucei histone deacetylase 4 0.2419 0.865 0.8011
Brugia malayi histone deacetylase 1 (HD1) 0.273 1 1
Plasmodium vivax histone deacetylase 2, putative 0.2419 0.865 0.8011
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.273 1 0.5
Toxoplasma gondii histone deacetylase HDAC5 0.1164 0.321 0.321
Echinococcus granulosus histone deacetylase 7 0.2419 0.865 0.8573
Loa Loa (eye worm) histone deacetylase 1 0.273 1 1
Echinococcus multilocularis histone deacetylase 8 0.1164 0.321 0.2884
Trypanosoma cruzi histone deacetylase, putative 0.2419 0.865 0.8011
Echinococcus multilocularis histone deacetylase 6 0.2419 0.865 0.8585
Loa Loa (eye worm) hypothetical protein 0.1164 0.321 0.2828
Echinococcus multilocularis histone deacetylase 3 0.273 1 1
Loa Loa (eye worm) histone deacetylase 0.2419 0.865 0.8573
Trypanosoma cruzi histone deacetylase 1, putative 0.273 1 1
Schistosoma mansoni tyrosine kinase 0.0919 0.2148 0.1706
Leishmania major histone deacetylase, putative 0.273 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.1711 0.5581 0.5332
Trypanosoma cruzi histone deacetylase, putative 0.2419 0.865 0.8011
Loa Loa (eye worm) hypothetical protein 0.273 1 1
Trichomonas vaginalis histone deacetylase, putative 0.273 1 0.5
Echinococcus multilocularis insulin receptor 0.0547 0.0533 0.0078
Loa Loa (eye worm) hypothetical protein 0.1254 0.3602 0.3241
Brugia malayi Furin-like cysteine rich region family protein 0.1711 0.5581 0.5332
Echinococcus granulosus histone deacetylase 6 0.2419 0.865 0.8573
Echinococcus multilocularis histone deacetylase 0.2419 0.865 0.8585
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.273 1 0.5
Onchocerca volvulus Histone deacetylase 10 homolog 0.1164 0.321 0.5
Trypanosoma cruzi histone deacetylase, putative 0.2419 0.865 0.8011
Trichomonas vaginalis histone deacetylase, putative 0.273 1 0.5
Echinococcus multilocularis histone deacetylase 7 0.2419 0.865 0.8585
Leishmania major histone deacetylase, putative 0.273 1 1
Trichomonas vaginalis histone deacetylase, putative 0.273 1 0.5
Toxoplasma gondii histone deacetylase HDAC1 0.2419 0.865 0.865
Schistosoma mansoni histone deacetylase 1 2 3 0.1164 0.321 0.2828
Plasmodium vivax histone deacetylase, putative 0.2419 0.865 0.8011
Schistosoma mansoni histone deacetylase hda2 0.2439 0.8738 0.8667
Schistosoma mansoni tyrosine kinase 0.091 0.2106 0.1662
Schistosoma mansoni tyrosine kinase 0.0919 0.2148 0.1706
Schistosoma mansoni histone deacetylase 4 5 0.2419 0.865 0.8573
Schistosoma mansoni histone deacetylase hda2 0.1164 0.321 0.2828
Plasmodium vivax histone deacetylase 1, putative 0.273 1 1
Trypanosoma brucei histone deacetylase, putative 0.2419 0.865 0.8011
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.273 1 0.5
Schistosoma mansoni tyrosine kinase 0.091 0.2106 0.1662
Trypanosoma brucei histone deacetylase 1 0.273 1 1
Giardia lamblia Histone deacetylase 0.273 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1275 0.3691 0.3335
Echinococcus granulosus histone deacetylase 6 0.2419 0.865 0.8573
Brugia malayi Histone deacetylase family protein 0.2419 0.865 0.8573
Schistosoma mansoni histone deacetylase 0.273 1 1
Brugia malayi Histone deacetylase family protein 0.2419 0.865 0.8573
Echinococcus granulosus histone deacetylase 3 0.273 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.273 1 1
Trypanosoma brucei histone deacetylase 3 0.2419 0.865 0.8011
Loa Loa (eye worm) histone deacetylase 7A 0.2419 0.865 0.8573
Echinococcus multilocularis epidermal growth factor receptor 0.0919 0.2148 0.1771
Brugia malayi histone deacetylase 11 0.1164 0.321 0.2828
Echinococcus multilocularis epidermal growth factor receptor 0.1711 0.5581 0.5368
Toxoplasma gondii histone deacetylase HDAC3 0.273 1 1
Echinococcus granulosus histone deacetylase 8 0.1164 0.321 0.2828
Echinococcus multilocularis histone deacetylase 1 0.273 1 1
Echinococcus granulosus histone deacetylase 0.2419 0.865 0.8573
Entamoeba histolytica histone deacetylase, putative 0.273 1 0.5
Schistosoma mansoni tyrosine kinase 0.1711 0.5581 0.5332
Echinococcus granulosus histone deacetylase 1 0.273 1 1
Trichomonas vaginalis histone deacetylase, putative 0.273 1 0.5
Plasmodium falciparum histone deacetylase 1 0.273 1 1
Schistosoma mansoni histone deacetylase 4 5 0.2419 0.865 0.8573
Schistosoma mansoni histone deacetylase 0.273 1 1
Trichomonas vaginalis histone deacetylase, putative 0.273 1 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.563 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.188 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.079 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.926 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.899 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.835 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.805 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.776 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) 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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