Detailed information for compound 458308

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.499 | Formula: C19H25N5O3S
  • H donors: 0 H acceptors: 4 LogP: 2.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCOc1nnnc2c1sc1c2c2CCCCc2c(n1)N(CCOC)C
  • InChi: 1S/C19H25N5O3S/c1-24(8-9-25-2)17-13-7-5-4-6-12(13)14-15-16(28-19(14)20-17)18(22-23-21-15)27-11-10-26-3/h4-11H2,1-3H3
  • InChiKey: RURHIRQUDBGCPZ-UHFFFAOYSA-N  

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
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0037 0.0174 1
Echinococcus granulosus ecdysone induced protein 78C 0.0037 0.0174 1
Schistosoma mansoni thyroid hormone receptor 0.0037 0.0174 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0037 0.0174 1
Brugia malayi steroid hormone receptor 0.0037 0.0174 0.0174
Loa Loa (eye worm) hypothetical protein 0.0037 0.0174 0.0174
Loa Loa (eye worm) hypothetical protein 0.0037 0.0174 0.0174
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0325 0.3752 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0037 0.0174 0.0174
Brugia malayi ecdysteroid receptor 0.0341 0.3944 0.3944
Loa Loa (eye worm) hypothetical protein 0.0037 0.0174 0.0174
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0037 0.0174 1
Echinococcus granulosus FTZ F1 alpha 0.0037 0.0174 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0037 0.0174 0.0174
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0037 0.0174 1
Loa Loa (eye worm) steroid hormone receptor 0.0037 0.0174 0.0174
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0037 0.0174 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0037 0.0174 0.0174
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0037 0.0174 1
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0828 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0037 0.0174 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0037 0.0174 0.0174
Brugia malayi Steroid receptor seven-up type 2 0.0037 0.0174 0.0174
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0037 0.0174 1
Brugia malayi Nuclear hormone receptor-like 1 0.0037 0.0174 0.0174
Loa Loa (eye worm) hypothetical protein 0.0037 0.0174 0.0174
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0037 0.0174 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0037 0.0174 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0037 0.0174 0.0174
Schistosoma mansoni retinoic acid receptor RXR 0.0037 0.0174 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0037 0.0174 0.0174
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0037 0.0174 0.0174
Schistosoma mansoni RAR-like nuclear receptor 0.0037 0.0174 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0174 0.0174
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0325 0.3752 0.5
Loa Loa (eye worm) hypothetical protein 0.0341 0.3944 0.3944
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0037 0.0174 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0037 0.0174 0.0174
Onchocerca volvulus Bile acid receptor homolog 0.0341 0.3944 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0037 0.0174 0.0174
Brugia malayi nuclear receptor NHR-88 0.0037 0.0174 0.0174
Schistosoma mansoni nuclear hormone receptor 0.0037 0.0174 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0037 0.0174 1
Loa Loa (eye worm) hypothetical protein 0.0828 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0174 0.0174
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0037 0.0174 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0037 0.0174 0.0174
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0037 0.0174 0.0174
Schistosoma mansoni thyroid hormone receptor 0.0037 0.0174 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0037 0.0174 0.0174
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0037 0.0174 0.0174
Leishmania major malonyl-coa decarboxylase-like protein 0.0325 0.3752 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0037 0.0174 0.0174
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0037 0.0174 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0037 0.0174 0.0174
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0037 0.0174 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0037 0.0174 0.0174
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0037 0.0174 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0174 0.0174
Echinococcus multilocularis thyroid hormone receptor alpha 0.0037 0.0174 1
Echinococcus multilocularis FTZ F1 alpha 0.0037 0.0174 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0037 0.0174 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0037 0.0174 1
Schistosoma mansoni coup transcription factor 0.0037 0.0174 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0037 0.0174 0.0174
Brugia malayi nuclear hormone receptor 0.0037 0.0174 0.0174
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0037 0.0174 0.0174
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0037 0.0174 0.0174
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0037 0.0174 0.0174
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0037 0.0174 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0325 0.3752 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0037 0.0174 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0037 0.0174 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0037 0.0174 0.0174

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 100 % Antifungal activity against Erysiphe graminis f. sp. tritici at 100 mg/mL relative to control ChEMBL. 17656087
LogP = 4.12 Partition coefficient, log P of the compound by chromatographic hydrophobicity method ChEMBL. 17656087
Solubility = 0.48 ug ml-1 Aqueous solubility of the compound at pH 7.0 ChEMBL. 17656087

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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