Detailed information for compound 1386828

Basic information

Technical information
  • TDR Targets ID: 1386828
  • Name: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl ]-N-(1,2-oxazol-3-ylmethyl)propanamide
  • MW: 332.397 | Formula: C17H24N4O3
  • H donors: 1 H acceptors: 4 LogP: 2.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccon1)CCc1nnc(o1)CCC1CCCCC1
  • InChi: 1S/C17H24N4O3/c22-15(18-12-14-10-11-23-21-14)7-9-17-20-19-16(24-17)8-6-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2,(H,18,22)
  • InChiKey: FVMASSZHFBWETD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(isoxazol-3-ylmethyl)propanamide
  • 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(3-isoxazolylmethyl)propanamide
  • 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(isoxazol-3-ylmethyl)propionamide
  • MLS000735713
  • SMR000319228

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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 mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 8.9125 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
Potency (functional) = 10 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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