Detailed information for compound 1838638

Basic information

Technical information
  • TDR Targets ID: 1838638
  • Name: 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyph enyl)-1,3,4-thiadiazol-2-one
  • MW: 357.255 | Formula: C15H14Cl2N2O2S
  • H donors: 0 H acceptors: 1 LogP: 4.79 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCOc1cc(c(cc1Cl)Cl)n1nc(sc1=O)C(C)(C)C
  • InChi: 1S/C15H14Cl2N2O2S/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3
  • InChiKey: NJZXYZBBMXJJCK-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxy-phenyl)-1,3,4-thiadiazol-2-one
  • 5-tert-butyl-3-(2,4-dichloro-5-propargyloxy-phenyl)-1,3,4-thiadiazol-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hordeum vulgare Coproporphyrinogen-III oxidase, chloroplastic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus coproporphyrinogen III oxidase Get druggable targets OG5_128228 All targets in OG5_128228
Candida albicans Coproporphyrinogen III oxidase. Get druggable targets OG5_128228 All targets in OG5_128228
Plasmodium falciparum coproporphyrinogen-III oxidase Get druggable targets OG5_128228 All targets in OG5_128228
Plasmodium berghei coproporphyrinogen-III oxidase, putative Get druggable targets OG5_128228 All targets in OG5_128228
Plasmodium yoelii coproporphyrinogen III oxidase, aerobic Get druggable targets OG5_128228 All targets in OG5_128228
Leishmania infantum coproporphyrinogen III oxidase Get druggable targets OG5_128228 All targets in OG5_128228
Toxoplasma gondii coproporphyrinogen III oxidase Get druggable targets OG5_128228 All targets in OG5_128228
Leishmania braziliensis coproporphyrinogen III oxidase Get druggable targets OG5_128228 All targets in OG5_128228
Wolbachia endosymbiont of Brugia malayi coproporphyrinogen III oxidase Get druggable targets OG5_128228 All targets in OG5_128228
Schistosoma mansoni coproporphyrinogen oxidase Get druggable targets OG5_128228 All targets in OG5_128228
Neospora caninum coproporphyrinogen oxidase, putative Get druggable targets OG5_128228 All targets in OG5_128228
Plasmodium knowlesi coproporphyrinogen-III oxidase, putative Get druggable targets OG5_128228 All targets in OG5_128228
Schistosoma japonicum ko:K00228 coproporphyrinogen III oxidase [EC1.3.3.3], putative Get druggable targets OG5_128228 All targets in OG5_128228
Leishmania mexicana coproporphyrinogen III oxidase, putative Get druggable targets OG5_128228 All targets in OG5_128228
Echinococcus multilocularis coproporphyrinogen III oxidase Get druggable targets OG5_128228 All targets in OG5_128228
Leishmania donovani coproporphyrinogen III oxidase Get druggable targets OG5_128228 All targets in OG5_128228
Leishmania major coproporphyrinogen III oxidase Get druggable targets OG5_128228 All targets in OG5_128228
Candida albicans Coproporphyrinogen III oxidase. Get druggable targets OG5_128228 All targets in OG5_128228

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
Wolbachia endosymbiont of Brugia malayi coproporphyrinogen III oxidase 0.0105 0.5 0.5
Plasmodium falciparum coproporphyrinogen-III oxidase 0.0105 0.5 0.5
Echinococcus multilocularis coproporphyrinogen III oxidase 0.0105 0.5 0.5
Toxoplasma gondii coproporphyrinogen III oxidase 0.0105 0.5 0.5
Schistosoma mansoni coproporphyrinogen oxidase 0.0105 0.5 0.5
Leishmania major coproporphyrinogen III oxidase 0.0105 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 0 % Phytotoxicity against Oryza sativa (rice) assessed as injury at 50 g/ha applied as pre-emergent treatment at 24 hr post-sowing measured after 28 days relative to control ChEMBL. 11368593
IC50 (binding) = 3 nM Inhibition of protoporphyrin oxidase in Hordeum vulgare (barley) etioplast using protogen as substrate incubated for 15 min prior to substrate addition measured for 60 secs by spectrophotometric analysis ChEMBL. 11368593
Inhibition (binding) = 90 % Inhibition of protoporphyrin oxidase in Cucumis sativus (cucumber) cotyledon disc assessed as light-dependent membrane damage at 100 uM incubated for 20 hr in dark followed by 8 hr in presence of light measured as electrolyte leakage relative to control ChEMBL. 11368593

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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