Detailed information for compound 1300035

Basic information

Technical information
  • TDR Targets ID: 1300035
  • Name: 1-(azepan-1-yl)-2-(1H-indol-3-yl)ethane-1,2-d ione
  • MW: 270.326 | Formula: C16H18N2O2
  • H donors: 1 H acceptors: 2 LogP: 2.59 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(=O)c1c[nH]c2c1cccc2)N1CCCCCC1
  • InChi: 1S/C16H18N2O2/c19-15(16(20)18-9-5-1-2-6-10-18)13-11-17-14-8-4-3-7-12(13)14/h3-4,7-8,11,17H,1-2,5-6,9-10H2
  • InChiKey: OFBZBWCGQMCJPB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(1-azepanyl)-2-(1H-indol-3-yl)ethane-1,2-dione
  • EU-0083584
  • BAS 04280190
  • ZINC02486843
  • 1-Azepan-1-yl-2-(1H-indol-3-yl)-ethane-1,2-dione
  • A3254/0138302

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
Entamoeba histolytica hypothetical protein 0.0043 0.1882 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1882 0.1882
Loa Loa (eye worm) hypothetical protein 0.0038 0.1547 0.2253
Echinococcus multilocularis tar DNA binding protein 0.007 0.339 0.339
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0395 0.0395
Onchocerca volvulus Bile acid receptor homolog 0.001 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0395 0.0575
Schistosoma mansoni tar DNA-binding protein 0.007 0.339 0.339
Entamoeba histolytica hypothetical protein 0.0043 0.1882 0.5
Loa Loa (eye worm) TAR-binding protein 0.007 0.339 0.4936
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1882 0.1882
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.6869 1
Brugia malayi TAR-binding protein 0.007 0.339 0.4936
Schistosoma mansoni hypothetical protein 0.0017 0.0395 0.0395
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0395 0.0575
Loa Loa (eye worm) hypothetical protein 0.0055 0.2541 0.3699
Schistosoma mansoni tar DNA-binding protein 0.007 0.339 0.339
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1882 0.1882
Brugia malayi hypothetical protein 0.0043 0.1882 0.274
Echinococcus granulosus tar DNA binding protein 0.007 0.339 0.339
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0395 0.0575
Schistosoma mansoni hypothetical protein 0.0038 0.1547 0.1547
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.2541 0.3699
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.1882 0.1882
Schistosoma mansoni hypothetical protein 0.0186 1 1
Onchocerca volvulus 0.001 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1882 0.5
Schistosoma mansoni hypothetical protein 0.0186 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.2541 0.3699
Entamoeba histolytica hypothetical protein 0.0043 0.1882 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0395 0.0395
Echinococcus multilocularis geminin 0.0186 1 1
Loa Loa (eye worm) RNA binding protein 0.007 0.339 0.4936
Brugia malayi MH2 domain containing protein 0.0131 0.6869 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.6869 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.339 0.4936
Brugia malayi RNA recognition motif domain containing protein 0.007 0.339 0.4936
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0395 0.0395
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.2541 0.3699
Schistosoma mansoni hypothetical protein 0.0017 0.0395 0.0395
Echinococcus granulosus GPCR family 2 0.0017 0.0395 0.0395
Echinococcus multilocularis GPCR, family 2 0.0017 0.0395 0.0395
Schistosoma mansoni tar DNA-binding protein 0.007 0.339 0.339
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0395 0.0575
Schistosoma mansoni hypothetical protein 0.0017 0.0395 0.0395
Schistosoma mansoni tar DNA-binding protein 0.007 0.339 0.339
Schistosoma mansoni hypothetical protein 0.0017 0.0395 0.0395
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0395 0.0395
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.1547 0.2253
Schistosoma mansoni tar DNA-binding protein 0.007 0.339 0.339
Brugia malayi RNA binding protein 0.007 0.339 0.4936

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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) 50.1187 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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