Detailed information for compound 1293264

Basic information

Technical information
  • TDR Targets ID: 1293264
  • Name: 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2 -yl]sulfanyl]-1-pyrrolidin-1-ylethanone
  • MW: 349.405 | Formula: C16H19N3O4S
  • H donors: 0 H acceptors: 3 LogP: 2.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1)OC)c1nnc(o1)SCC(=O)N1CCCC1
  • InChi: 1S/C16H19N3O4S/c1-21-12-7-11(8-13(9-12)22-2)15-17-18-16(23-15)24-10-14(20)19-5-3-4-6-19/h7-9H,3-6,10H2,1-2H3
  • InChiKey: LXQFLPYOCAMZAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone
  • 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-1-1-pyrrolidinylethanone
  • 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-1-pyrrolidin-1-yl-ethanone
  • BAS 04392639
  • ZINC00415505
  • 2-[5-(3,5-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
  • MLS000035849
  • SMR000012860

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi RNA binding protein 0.0391 0.3292 0.3292
Brugia malayi MH1 domain containing protein 0.0042 0.003 0.003
Brugia malayi MH1 domain containing protein 0.0075 0.0346 0.0346
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0099 0.0562 0.1707
Loa Loa (eye worm) hypothetical protein 0.0054 0.0146 0.0116
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0327 0.2697 0.5
Schistosoma mansoni smad1 5 8 and 0.0075 0.0346 0.105
Schistosoma mansoni tar DNA-binding protein 0.0391 0.3292 1
Brugia malayi RNA recognition motif domain containing protein 0.0391 0.3292 0.3292
Echinococcus granulosus mothers against decapentaplegic 5 0.0075 0.0346 0.1043
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0327 0.2697 0.5
Schistosoma mansoni tar DNA-binding protein 0.0391 0.3292 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0327 0.2697 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0327 0.2697 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0327 0.2697 1
Toxoplasma gondii isocitrate dehydrogenase 0.0099 0.0562 0.163
Brugia malayi Smad1 0.0075 0.0346 0.0346
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0099 0.0562 0.1707
Loa Loa (eye worm) TAR-binding protein 0.0391 0.3292 0.3272
Brugia malayi hypothetical protein 0.0054 0.0146 0.0146
Loa Loa (eye worm) MH1 domain-containing protein 0.0075 0.0346 0.0316
Brugia malayi isocitrate dehydrogenase 0.0099 0.0562 0.0562
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0099 0.0562 0.1707
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0099 0.0562 1
Onchocerca volvulus 0.0623 0.5464 0.5
Echinococcus granulosus tar DNA binding protein 0.0391 0.3292 0.9933
Schistosoma mansoni tar DNA-binding protein 0.0391 0.3292 1
Schistosoma mansoni tar DNA-binding protein 0.0391 0.3292 1
Brugia malayi MH2 domain containing protein 0.0075 0.0346 0.0346
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0327 0.2697 1
Toxoplasma gondii hypothetical protein 0.0113 0.0693 0.2144
Echinococcus multilocularis smad 0.0075 0.0346 0.105
Loa Loa (eye worm) hypothetical protein 0.0623 0.5464 0.545
Loa Loa (eye worm) RNA binding protein 0.0391 0.3292 0.3272
Echinococcus multilocularis mothers against decapentaplegic 5 0.0075 0.0346 0.105
Echinococcus granulosus Smad4 0.0075 0.0346 0.1043
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0099 0.0562 0.1707
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0214 0.1644 1
Brugia malayi Isocitrate dehydrogenase 0.0099 0.0562 0.0562
Brugia malayi MH1 domain containing protein 0.0075 0.0346 0.0346
Schistosoma mansoni smad1 5 8 and 0.0075 0.0346 0.105
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0327 0.2697 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0327 0.2697 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0327 0.2697 0.5
Schistosoma mansoni tar DNA-binding protein 0.0391 0.3292 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.0586 0.0558
Echinococcus multilocularis tar DNA binding protein 0.0391 0.3292 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0327 0.2697 1
Echinococcus granulosus peptidase Clp S14 family 0.0214 0.1644 0.496
Brugia malayi Probable ClpP-like protease 0.0327 0.2697 0.2697
Loa Loa (eye worm) isocitrate dehydrogenase 0.0099 0.0562 0.0533
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0099 0.0562 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0099 0.0562 0.1695
Schistosoma mansoni Smad4 0.0075 0.0346 0.105
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0099 0.0562 1
Schistosoma mansoni smad1 5 8 and 0.0075 0.0346 0.105
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0099 0.0562 0.1707
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0391 0.3292 0.3272
Brugia malayi MH1 domain containing protein 0.0042 0.003 0.003
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0327 0.2697 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0099 0.0562 0.163
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0075 0.0346 0.105
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0099 0.0562 1
Brugia malayi MH2 domain containing protein 0.0075 0.0346 0.0346
Loa Loa (eye worm) hypothetical protein 0.0327 0.2697 0.2675
Loa Loa (eye worm) hypothetical protein 0.0101 0.0586 0.0558
Echinococcus granulosus smad 0.0075 0.0346 0.1043
Loa Loa (eye worm) Smad1 0.0075 0.0346 0.0316
Schistosoma mansoni hypothetical protein 0.0069 0.0287 0.0871
Loa Loa (eye worm) MH2 domain-containing protein 0.0075 0.0346 0.0316
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.0586 0.0586
Echinococcus multilocularis Smad4 0.0075 0.0346 0.105
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.0586 0.0586
Echinococcus granulosus FTZ F1 alpha 0.0393 0.3314 1
Brugia malayi TAR-binding protein 0.0391 0.3292 0.3292
Loa Loa (eye worm) hypothetical protein 0.0069 0.0287 0.0258
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0214 0.1644 0.4744
Echinococcus multilocularis peptidase Clp (S14 family) 0.0214 0.1644 0.4994
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0113 0.0693 0.2144
Echinococcus multilocularis isocitrate dehydrogenase 0.0099 0.0562 0.1707
Schistosoma mansoni smad 0.0075 0.0346 0.105
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0099 0.0562 0.163
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0327 0.2697 0.8139
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0099 0.0562 0.163
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0214 0.1644 1
Brugia malayi hypothetical protein 0.0623 0.5464 0.5464
Echinococcus granulosus TGF beta signal transducer SmadC 0.0075 0.0346 0.1043
Schistosoma mansoni peptidase Clp (S14 family) 0.0327 0.2697 0.8194
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0075 0.0346 0.105
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0113 0.0693 0.2144
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0327 0.2697 0.8194
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0099 0.0562 1
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0287 0.0287

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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