Detailed information for compound 1339655

Basic information

Technical information
  • TDR Targets ID: 1339655
  • Name: 2-[2-(dihydroxyamino)phenyl]-N,N-dioxido-3H-b enzimidazol-5-amine
  • MW: 284.227 | Formula: C13H8N4O4
  • H donors: 1 H acceptors: 5 LogP: 2.81 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)c1ccccc1[N+](=O)[O-]
  • InChi: 1S/C13H8N4O4/c18-16(19)8-5-6-10-11(7-8)15-13(14-10)9-3-1-2-4-12(9)17(20)21/h1-7H,(H,14,15)
  • InChiKey: LUPBTDLFUOLFAC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-nitro-2-(2-nitrophenyl)-1H-benzimidazole
  • N-hydroxy-2-[2-(hydroxy-oxidoazaniumyl)phenyl]-3H-benzimidazol-5-amine oxide
  • N-hydroxy-2-[2-(hydroxy-oxido-ammonio)phenyl]-3H-benzimidazol-5-amine oxide
  • N-hydroxy-2-[2-(hydroxy-oxidoammonio)phenyl]-3H-benzimidazol-5-amine oxide
  • [2-[6-(dioxidoamino)-1H-benzimidazol-2-yl]phenyl]-dihydroxy-amine
  • N-hydroxy-2-[2-(hydroxy-oxido-azaniumyl)phenyl]-3H-benzimidazol-5-amine oxide
  • 5805-47-0
  • MLS000719872
  • SMR000304401
  • 5-(Hydroxy(oxido)amino)-2-(2-(hydroxy(oxido)amino)phenyl)-1H-benzimidazole
  • AIDS-126811
  • AIDS126811
  • NSC128740
  • NSC 128740
  • ZINC03894981
  • Oprea1_484006
  • EU-0000108

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis chromobox protein 1 0.0083 0.324 0.072
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Trichomonas vaginalis chromobox protein, putative 0.0083 0.324 1
Schistosoma mansoni chromobox protein 0.0083 0.324 1
Brugia malayi Heterochromatin protein 1 0.0083 0.324 0.2731
Echinococcus granulosus muscleblind protein 0.018 1 1
Trichomonas vaginalis chromobox protein, putative 0.005 0.0946 0.0969
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2715 0.2715
Loa Loa (eye worm) hypothetical protein 0.0047 0.07 0.07
Trichomonas vaginalis chromobox protein, putative 0.0083 0.324 1
Brugia malayi TAR-binding protein 0.0076 0.2715 0.2167
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.07 0.7399
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2715 0.2167
Schistosoma mansoni chromobox protein 0.0083 0.324 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.005 0.0946 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2715 0.2715
Brugia malayi RNA binding protein 0.0076 0.2715 0.2167
Echinococcus granulosus chromobox protein 1 0.0083 0.324 0.072
Echinococcus multilocularis muscleblind protein 0.018 1 1
Echinococcus granulosus chromobox protein 1 0.0083 0.324 0.072
Trichomonas vaginalis chromobox protein, putative 0.005 0.0946 0.0969
Echinococcus multilocularis chromobox protein 1 0.0083 0.324 0.072
Loa Loa (eye worm) heterochromatin protein 1 0.0083 0.324 0.324
Loa Loa (eye worm) RNA binding protein 0.0076 0.2715 0.2715

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.73 ug ml-1 Antileishmanial activity against promastigote form of Leishmania major after 72 hr by Neubauer counting analysis ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Leishmania major ChEMBL23

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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