Detailed information for compound 83178

Basic information

Technical information
  • TDR Targets ID: 83178
  • Name: 1-nitro-2-(2-nitrophenyl)sulfanylbenzene
  • MW: 276.268 | Formula: C12H8N2O4S
  • H donors: 0 H acceptors: 4 LogP: 3.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccccc1Sc1ccccc1[N+](=O)[O-]
  • InChi: 1S/C12H8N2O4S/c15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18/h1-8H
  • InChiKey: MXWVNAOIXKIIJK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-nitro-2-(2-nitrophenyl)sulfanyl-benzene
  • 1-nitro-2-[(2-nitrophenyl)thio]benzene
  • Bis(2NO2Ph)S
  • ZINC01620307
  • 2-Amino-6-arylthiobenzonitrile deriv. 18
  • NSC629273
  • bis(2-Nitrophenyl)sulfide, hydrate [5:1]
  • 2,2'-Dinitrodiphenylsulfide
  • AIDS-005724
  • AIDS005724
  • AA-516/30041008
  • Di-2-Nitrophenylthioether

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
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0606 1
Echinococcus granulosus jun protein 0.0258 0.5217 0.5294
Schistosoma mansoni hypothetical protein 0.0334 0.6895 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0475 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.5819 0.5905
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0606 1
Brugia malayi hypothetical protein 0.0203 0.3991 0.3871
Loa Loa (eye worm) hypothetical protein 0.0251 0.5061 0.4962
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0031 0.0196 0.0284
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0728 0.0739
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0728 0.1056
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.1076 0.1091
Brugia malayi hypothetical protein 0.0286 0.5819 0.5736
Schistosoma mansoni survival motor neuron protein 0.0058 0.0795 0.1153
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0468 0.9855 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1198 0.1738
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1198 0.1738
Entamoeba histolytica hypothetical protein 0.0071 0.1076 0.5
Leishmania major hypothetical protein, conserved 0.005 0.0606 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0728 0.0543
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1198 0.1022
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0606 1
Echinococcus multilocularis jun protein 0.0258 0.5217 0.5294
Schistosoma mansoni hypothetical protein 0.0334 0.6895 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0728 0.0739
Brugia malayi bZIP transcription factor family protein 0.0258 0.5217 0.5122
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0468 0.9855 1
Schistosoma mansoni hypothetical protein 0.0058 0.0795 0.1153
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0728 0.1056
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0196 0.0199
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0606 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.5819 0.5905
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.2128 0.1971
Loa Loa (eye worm) hypothetical protein 0.005 0.0606 0.0418
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1198 0.1216
Echinococcus multilocularis isocitrate dehydrogenase 0.0031 0.0196 0.0199
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0196 0.0199
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0031 0.0196 0.0199
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0728 0.1056
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0795 0.0611
Echinococcus granulosus tar DNA binding protein 0.0076 0.1198 0.1216
Entamoeba histolytica hypothetical protein 0.0071 0.1076 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.5819 0.5736
Echinococcus multilocularis geminin 0.0334 0.6895 0.6996
Onchocerca volvulus 0.0475 1 1
Schistosoma mansoni jun-related protein 0.021 0.4148 0.6016
Onchocerca volvulus 0.0203 0.3991 0.3472
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0606 1
Brugia malayi TAR-binding protein 0.0076 0.1198 0.1022
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0196 0.0199
Entamoeba histolytica hypothetical protein 0.0071 0.1076 0.5
Brugia malayi hypothetical protein 0.0032 0.0217 0.0021
Brugia malayi MH2 domain containing protein 0.0119 0.2128 0.1971
Schistosoma mansoni hypothetical protein 0.0071 0.1076 0.156
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0258 0.5217 0.5294
Echinococcus granulosus geminin 0.0334 0.6895 0.6996
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.2128 0.1971
Schistosoma mansoni hypothetical protein 0.021 0.4148 0.6016
Entamoeba histolytica hypothetical protein 0.0071 0.1076 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0728 0.0739
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1198 0.1738
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0031 0.0196 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0728 0.0739
Brugia malayi RNA binding protein 0.0076 0.1198 0.1022
Brugia malayi hypothetical protein 0.005 0.0606 0.0418
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1198 0.1738
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.1076 0.156
Loa Loa (eye worm) RNA binding protein 0.0076 0.1198 0.1022
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0258 0.5217 0.5294
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1198 0.1022
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.1076 0.1091
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0606 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0031 0.0196 0.0199
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0728 0.0543
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0606 1
Brugia malayi hypothetical protein 0.0071 0.1076 0.0897
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1198 0.1022
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1198 0.1738

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 20 uM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 11384233
IC50 (binding) > 20 uM Inhibitory activity against HIV-1 reverse transcriptase ChEMBL. 11384233
IC50 (functional) = 93.5000000000002 uM Antiviral activity against HIV-1 infected human MT-4 cells. ChEMBL. 11384233
IC50 (functional) > 200 uM Cell culture cytotoxicity against MT-4 cells. ChEMBL. 11384233
IC50 (functional) > 200 uM Cell culture cytotoxicity against MT-4 cells. ChEMBL. 11384233

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

1 literature reference was collected for this gene.

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