Detailed information for compound 1455906

Basic information

Technical information
  • TDR Targets ID: 1455906
  • Name: N-naphthalen-1-yl-4-nitro-1,1-dioxo-2,5-dihyd rothiophen-3-amine
  • MW: 304.321 | Formula: C14H12N2O4S
  • H donors: 1 H acceptors: 4 LogP: 2.44 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)C1=C(Nc2cccc3c2cccc3)CS(=O)(=O)C1
  • InChi: 1S/C14H12N2O4S/c17-16(18)14-9-21(19,20)8-13(14)15-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,15H,8-9H2
  • InChiKey: JTRALQLNDXRRDX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1-naphthyl)-4-nitro-1,1-dioxo-2,5-dihydrothiophen-3-amine
  • (1,1-diketo-4-nitro-2,5-dihydrothiophen-3-yl)-(1-naphthyl)amine
  • 1-naphthyl(4-nitro-1,1-dioxido-2,5-dihydro-3-thienyl)amine
  • MLS000532019
  • ZINC00297043
  • SMR000136961

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) transcription factor SMAD2 0.0232 0.8436 0.8381
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0339 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0339 0.5
Loa Loa (eye worm) RNA binding protein 0.0272 1 1
Brugia malayi Latrophilin receptor protein 2 0.0068 0.202 0.202
Loa Loa (eye worm) TAR-binding protein 0.0272 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0272 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0339 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0214 0.7718 0.7718
Echinococcus multilocularis tar DNA binding protein 0.0272 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0232 0.8436 0.8381
Schistosoma mansoni hypothetical protein 0.0146 0.5081 0.3835
Schistosoma mansoni tar DNA-binding protein 0.0272 1 1
Schistosoma mansoni tar DNA-binding protein 0.0272 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0339 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0068 0.202 0.202
Loa Loa (eye worm) latrophilin receptor protein 2 0.0068 0.202 0.174
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0214 0.7718 0.7718
Schistosoma mansoni tar DNA-binding protein 0.0272 1 1
Schistosoma mansoni tar DNA-binding protein 0.0272 1 1
Brugia malayi MH2 domain containing protein 0.0232 0.8436 0.8436
Leishmania major hypothetical protein, conserved 0.0025 0.0339 0.5
Brugia malayi hypothetical protein 0.0025 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0146 0.5081 0.4908
Brugia malayi TAR-binding protein 0.0272 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0272 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0339 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0214 0.7718 0.7638
Echinococcus granulosus tar DNA binding protein 0.0272 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0146 0.5081 0.5081
Loa Loa (eye worm) hypothetical protein 0.0068 0.202 0.174
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0339 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 0.7718 0.7638
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0339 0.5
Schistosoma mansoni tar DNA-binding protein 0.0272 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.8078 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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