Detailed information for compound 57410

Basic information

Technical information
  • TDR Targets ID: 57410
  • Name: (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)sulfanyl methyl 2,2-dimethylpropanoate
  • MW: 293.342 | Formula: C13H15N3O3S
  • H donors: 0 H acceptors: 4 LogP: 2.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)(C)C)OCSc1onc(n1)c1cccnc1
  • InChi: 1S/C13H15N3O3S/c1-13(2,3)11(17)18-8-20-12-15-10(16-19-12)9-5-4-6-14-7-9/h4-7H,8H2,1-3H3
  • InChiKey: MSCHCJJKSTWBGF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-(3-pyridyl)-1,2,4-oxadiazol-5-yl]sulfanylmethyl 2,2-dimethylpropanoate
  • 2,2-dimethylpropanoic acid [[3-(3-pyridyl)-1,2,4-oxadiazol-5-yl]thio]methyl ester
  • 2,2-dimethylpropionic acid [[3-(3-pyridyl)-1,2,4-oxadiazol-5-yl]thio]methyl ester
  • 345631-81-4
  • AIDS-028507
  • AIDS028507
  • Propanoic acid, 2,2-dimethyl-, [[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]thio]methyl ester
  • Propanoic acid, 2,2-dimethyl-, ((3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl)thio)methyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0407 0 0.5
Loa Loa (eye worm) serotonin transporter b 0.2398 1 1
Echinococcus multilocularis serotonin transporter 0.2398 1 1
Loa Loa (eye worm) norepinephrine transporter 0.2398 1 1
Echinococcus multilocularis conserved hypothetical protein 0.0795 0.1948 0.1948
Plasmodium vivax hypothetical protein, conserved 0.0407 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0458 0.0257 0.0257
Schistosoma mansoni sodium/chloride dependent transporter 0.2398 1 1
Plasmodium falciparum transporter, putative 0.0407 0 0.5
Plasmodium falciparum amino acid transporter, putative 0.0407 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2398 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0979 0.2871 0.2871
Loa Loa (eye worm) hypothetical protein 0.2398 1 1
Echinococcus granulosus hypothetical protein 0.082 0.2072 0.2072
Plasmodium vivax amine transporter, putative 0.0407 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0407 0 0.5
Brugia malayi Serotonin receptor 0.0555 0.0741 0.0741
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0407 0 0.5
Echinococcus granulosus serotonin transporter 0.2398 1 1
Toxoplasma gondii hypothetical protein 0.0407 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0407 0 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.2398 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0979 0.2871 0.2871
Onchocerca volvulus 0.2398 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.2398 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2398 1 1
Toxoplasma gondii hypothetical protein 0.0407 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0458 0.0257 0.0257
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0458 0.0257 0.0257
Loa Loa (eye worm) solute carrier family 6 member 4 0.2398 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 59 ug ml-1 Minimum inhibitory concentration against Mycobacterium tuberculosis H37Rv (ATCC 27294) in BACTEC 6A medium ChEMBL. 11334565
MIC (functional) = 59 ug ml-1 Minimum inhibitory concentration against Mycobacterium tuberculosis H37Rv (ATCC 27294) in BACTEC 6A medium ChEMBL. 11334565
MIC (functional) = 200 uM Minimum inhibitory concentration against Mycobacterium tuberculosis H37Rv (ATCC 27294) in BACTEC 6A medium ChEMBL. 11334565
MIC (functional) = 200 uM Minimum inhibitory concentration against Mycobacterium tuberculosis H37Rv (ATCC 27294) in BACTEC 6A medium ChEMBL. 11334565

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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