Detailed information for compound 1349944

Basic information

Technical information
  • TDR Targets ID: 1349944
  • Name: N-cycloheptyl-2-[(5-furan-2-yl-1,3,4-oxadiazo l-2-yl)sulfanyl]acetamide
  • MW: 321.395 | Formula: C15H19N3O3S
  • H donors: 1 H acceptors: 3 LogP: 3.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCCC1)CSc1nnc(o1)c1ccco1
  • InChi: 1S/C15H19N3O3S/c19-13(16-11-6-3-1-2-4-7-11)10-22-15-18-17-14(21-15)12-8-5-9-20-12/h5,8-9,11H,1-4,6-7,10H2,(H,16,19)
  • InChiKey: KZXOVELGHDCKPR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cycloheptyl-2-[[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
  • N-cycloheptyl-2-[[5-(2-furyl)-1,3,4-oxadiazol-2-yl]thio]acetamide
  • N-cycloheptyl-2-[(5-furan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamide
  • T5533497
  • MLS000082216
  • SMR000061670
  • ZINC04143963

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Equus caballus Ferritin light chain 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
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi nuclear receptor NHR-88 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 1 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 1 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 1 1
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 1 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 1 0.5
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 1 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 1 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 1 1
Brugia malayi nuclear hormone receptor 0.0012 1 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 1 0.5
Onchocerca volvulus 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 1 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 1 0.5
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Brugia malayi steroid hormone receptor 0.0012 1 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Schistosoma mansoni coup transcription factor 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 0.5
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 1 1
Trichomonas vaginalis ferritin, putative 0.001 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 1 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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