Detailed information for compound 1774017

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 292.395 | Formula: C12H24N2O4S
  • H donors: 4 H acceptors: 4 LogP: -0.21 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSCCNC(=O)CNC(=O)[C@@H](C(CO)(C)C)O
  • InChi: 1S/C12H24N2O4S/c1-4-19-6-5-13-9(16)7-14-11(18)10(17)12(2,3)8-15/h10,15,17H,4-8H2,1-3H3,(H,13,16)(H,14,18)/t10-/m0/s1
  • InChiKey: DHVBZXHFUDNNKM-JTQLQIEISA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Onchocerca volvulus Bile acid receptor homolog 0.0538056 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0149798 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0149798 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.015 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.015 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.015 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.06 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0149798 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.015 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0149798 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0149798 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0149798 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.015 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0149798 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0538056 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.015 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.015 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0149798 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.015 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.015 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.015 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.015 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.015 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0149798 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0149798 0 0.5
Schistosoma mansoni coup transcription factor 0.0149798 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0149798 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0149798 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0149798 0 0.5
Brugia malayi ecdysteroid receptor 0.0538056 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.015 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.015 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.015 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0149798 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0149798 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0149798 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0149798 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.015 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.015 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.015 0 0.5
Schistosoma mansoni coup transcription factor 0.015 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0149798 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.015 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0149798 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.015 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0149798 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0149798 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0149798 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.06 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0149798 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.015 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0149798 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0149798 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0149798 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0149798 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.015 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0149798 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.015 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.015 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.015 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.015 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0149798 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0149798 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11 uM Antiplasmodial activity against intraerythrocytic Plasmodium falciparum 3D7 infected in human erythrocytes in heat treated RPMI-1640 culture medium assessed as parasite growth inhibition after 96 hrs by microscopic analysis ChEMBL. 24900746
IC50 (functional) = 200 uM Antiplasmodial activity against intraerythrocytic Plasmodium falciparum 3D7 infected in human erythrocytes in fresh RPMI-1640 culture medium assessed as parasite growth inhibition after 96 hrs by microscopic analysis in presence of pantetheinase ChEMBL. 24900746

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 24900746

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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