Detailed information for compound 285542

Basic information

Technical information
  • TDR Targets ID: 285542
  • Name: 1,8-dinitronaphthalene
  • MW: 218.166 | Formula: C10H6N2O4
  • H donors: 0 H acceptors: 4 LogP: 2.83 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-]
  • InChi: 1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H
  • InChiKey: AVCSMMMOCOTIHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • cyheptropine
  • 602-38-0
  • CCRIS 2840
  • EINECS 210-016-1
  • NSC 6323
  • ZINC01693402
  • InChI=1/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6
  • NSC6323
  • Naphthalene, 1,8-dinitro-
  • 4-05-00-01681 (Beilstein Handbook Reference)
  • AI3-08844
  • BRN 1881846

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

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
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0012 0.1545 0.1545
Brugia malayi Cation transporter family protein 0.0012 0.1545 0.1545
Loa Loa (eye worm) LGC-31 protein 0.0012 0.1545 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Brugia malayi Cation transporter family protein 0.0012 0.1545 0.1545
Schistosoma mansoni nAChR subunit 0.0012 0.1545 0.1545
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0012 0.1545 0.1545
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0012 0.1545 0.1545
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0012 0.1545 0.1545
Onchocerca volvulus 0.0012 0.1545 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0012 0.1545 0.1545
Echinococcus multilocularis nAChR subunit 0.0012 0.1545 0.1545
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Schistosoma mansoni nAChR subunit 0.0012 0.1545 0.1545
Onchocerca volvulus Putative nachr subunit 0.0012 0.1545 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0012 0.1545 0.1545
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0012 0.1545 0.1545
Schistosoma mansoni hypothetical protein 0.0043 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0012 0.1545 0.1545
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0012 0.1545 0.1545
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0012 0.1545 0.1545
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0012 0.1545 0.1545
Echinococcus multilocularis glycine receptor subunit beta 0.0012 0.1545 0.1545
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0012 0.1545 0.1545
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0012 0.1545 0.1545
Brugia malayi Cation transporter family protein 0.0012 0.1545 0.1545
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0012 0.1545 0.1545
Schistosoma mansoni nAChR subunit 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0012 0.1545 0.1545
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0012 0.1545 0.1545
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0012 0.1545 0.1545
Echinococcus granulosus glycine receptor subunit alpha 1 0.0012 0.1545 0.1545
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0012 0.1545 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0012 0.1545 0.1545
Schistosoma mansoni nAChR subunit 0.0012 0.1545 0.1545
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0012 0.1545 0.1545
Loa Loa (eye worm) ACC-1 protein 0.0012 0.1545 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Echinococcus granulosus nAChR subunit 0.0012 0.1545 0.1545
Onchocerca volvulus 0.0012 0.1545 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Schistosoma mansoni nAChR subunit 0.0012 0.1545 0.1545
Loa Loa (eye worm) ACC-1 protein 0.0012 0.1545 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Onchocerca volvulus 0.0012 0.1545 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0012 0.1545 0.1545
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0012 0.1545 0.1545
Echinococcus granulosus glycine receptor subunit beta 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0012 0.1545 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0012 0.1545 0.1545
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0012 0.1545 0.1545
Onchocerca volvulus 0.0012 0.1545 1
Schistosoma mansoni nAChR subunit 0.0012 0.1545 0.1545
Onchocerca volvulus 0.0012 0.1545 1
Echinococcus granulosus glycine receptor subunit beta 0.0012 0.1545 0.1545
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0012 0.1545 0.1545
Schistosoma mansoni nAChR subunit 0.0012 0.1545 0.1545
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0012 0.1545 1
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0012 0.1545 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0012 0.1545 0.1545
Onchocerca volvulus 0.0012 0.1545 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0012 0.1545 0.1545
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0012 0.1545 0.1545
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0012 0.1545 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0012 0.1545 0.1545
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0012 0.1545 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Echinococcus multilocularis glycine receptor subunit beta 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0012 0.1545 0.1545
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0012 0.1545 0.1545
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0012 0.1545 0.1545
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0012 0.1545 0.1545
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0012 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0012 0.1545 1
Brugia malayi excitatory GABA receptor EXP-1A 0.0012 0.1545 0.1545

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.9 Mutagenic activity of the compound was tested in an Ames test on S. typhimurium TA98; Activity is log of revertants/nmol ChEMBL. 1995902
logP (ADMET) = 2.52 Partition coefficient (logP) ChEMBL. 1995902
Potency (functional) 9.728 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (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

1 literature reference was collected for this gene.

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