Detailed information for compound 23152

Basic information

Technical information
  • TDR Targets ID: 23152
  • Name: 4-(5,8-diazido-5,6,7,8-tetrahydronaphthalen-2 -yl)-2,4-dioxobutanoic acid
  • MW: 328.283 | Formula: C14H12N6O4
  • H donors: 1 H acceptors: 4 LogP: 3.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [N-]=[N+]=NC1CCC(c2c1cc(cc2)C(=O)CC(=O)C(=O)O)N=[N+]=[N-]
  • InChi: 1S/C14H12N6O4/c15-19-17-10-3-4-11(18-20-16)9-5-7(1-2-8(9)10)12(21)6-13(22)14(23)24/h1-2,5,10-11H,3-4,6H2,(H,23,24)
  • InChiKey: ANELOJBUGMHPPW-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-(1,4-diazidotetralin-6-yl)-2,4-dioxo-butanoic acid
  • 4-(1,4-diazido-6-tetralinyl)-2,4-dioxobutanoic acid
  • 4-(5,8-diazido-5,6,7,8-tetrahydronaphthalen-2-yl)-2,4-dioxo-butanoic acid
  • 4-(1,4-diazidotetralin-6-yl)-2,4-diketo-butyric acid
  • AIDS-165868
  • AIDS165868
  • 4-(5,8-Diazido-5,6,7,8-tetrahydro-naphthalen-2-yl)-2,4-dioxo-butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608

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
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.259 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.259 0.5 0.5
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.259 0.5 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.259 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) 0 uM Cytotoxic concentration of the compound was measured against MT-4 human T-lymphoid cells; ND=not determined ChEMBL. 12643946
IC50 (binding) = 0.32 uM Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction) ChEMBL. 12643946
IC50 (binding) = 0.32 uM Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction) ChEMBL. 12643946
IC50 (functional) = 15.6 uM Antiviral potency of the compound was measured in HIV-1IIIb infected MT-4 human T-lymphoid cells ChEMBL. 12643946
IC50 (functional) = 15.6 uM Antiviral potency of the compound was measured in HIV-1IIIb infected MT-4 human T-lymphoid cells ChEMBL. 12643946
IC50 (binding) = 70 uM Inhibitory concentration against Recombinant HIV-1 integrase (3'processing) ChEMBL. 12643946
IC50 (binding) = 70 uM Inhibitory concentration against Recombinant HIV-1 integrase (3'processing) ChEMBL. 12643946

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12643946

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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