Detailed information for compound 434656

Basic information

Technical information
  • TDR Targets ID: 434656
  • Name: 2-methylbut-3-yn-2-yl 4-methoxybenzoate
  • MW: 218.248 | Formula: C13H14O3
  • H donors: 0 H acceptors: 1 LogP: 2.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)OC(C#C)(C)C
  • InChi: 1S/C13H14O3/c1-5-13(2,3)16-12(14)10-6-8-11(15-4)9-7-10/h1,6-9H,2-4H3
  • InChiKey: WRGOVRZCLGHFFF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,1-dimethylprop-2-ynyl 4-methoxybenzoate
  • 4-methoxybenzoic acid 1,1-dimethylprop-2-ynyl ester
  • ARONIS020757
  • EU-0085447
  • ZINC00096414
  • ZERO/003209
  • AG-205/12908103

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens elastase, neutrophil expressed Starlite/ChEMBL 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 granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0026 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0026 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0026 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0026 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0026 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0014 0.1071 0.1071
Leishmania major cytochrome p450-like protein 0.0014 0.131 0.5
Brugia malayi hypothetical protein 0.0014 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0026 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0026 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0026 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0026 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.131 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0026 1 1
Echinococcus granulosus FTZ F1 alpha 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.1071 0.1071
Echinococcus multilocularis ecdysone induced protein 78C 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.1071 0.1071
Trypanosoma brucei cytochrome P450, putative 0.0014 0.131 0.5
Schistosoma mansoni nuclear hormone receptor 0.0026 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0026 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0014 0.1071 0.1071
Schistosoma mansoni RAR-like nuclear receptor 0.0026 1 1
Brugia malayi nuclear receptor NHR-88 0.0026 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0026 1 1
Onchocerca volvulus 0.0026 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0026 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0026 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0026 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0026 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0026 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.1071 0.1071
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0026 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0026 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0026 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0014 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0026 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0026 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0026 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0014 0.1071 0.1071
Schistosoma mansoni retinoic acid receptor RXR 0.0026 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0026 1 1
Brugia malayi Cytochrome P450 family protein 0.0014 0.131 0.131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0026 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0026 1 1
Schistosoma mansoni coup transcription factor 0.0026 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.131 0.131
Loa Loa (eye worm) hypothetical protein 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0026 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0026 1 1
Brugia malayi nuclear receptor RXR 0.0014 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0026 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0026 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 0.131 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0014 0.1071 0.1071
Brugia malayi Cytochrome P450 family protein 0.0014 0.131 0.131
Schistosoma mansoni thyroid hormone receptor 0.0026 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0026 1 1
Brugia malayi steroid hormone receptor 0.0026 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0014 0.1071 0.1071
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0026 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0026 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 1 1
Loa Loa (eye worm) CYP4Cod1 0.0014 0.131 0.131
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0026 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0014 0.1071 0.1071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0026 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0026 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.131 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.131 0.131
Schistosoma mansoni thyroid hormone receptor 0.0026 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0026 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0026 1 1
Brugia malayi nuclear hormone receptor 0.0026 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0026 1 1
Brugia malayi hypothetical protein 0.0014 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0026 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0026 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0026 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.1071 0.1071

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 110 nM Inhibition of human NE ChEMBL. 17850059
Ki (binding) = 110 nM Inhibition of human NE ChEMBL. 17850059

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

1 literature reference was collected for this gene.

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