Detailed information for compound 279950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.417 | Formula: C17H19N3O2S
  • H donors: 1 H acceptors: 2 LogP: 2.67 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSCCOc1cc(OC)ccc1c1nc2c(n1)cc[nH]c2
  • InChi: 1S/C17H19N3O2S/c1-3-23-9-8-22-16-10-12(21-2)4-5-13(16)17-19-14-6-7-18-11-15(14)20-17/h4-7,10-11,18H,3,8-9H2,1-2H3
  • InChiKey: MRIAYVSGHPPBRR-UHFFFAOYSA-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
Brugia malayi Adenosine kinase-like 0.0198 0.2806 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0182 0.25 0.25
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0182 0.25 0.25
Trypanosoma cruzi adenosine kinase, putative 0.0198 0.2806 0.5
Brugia malayi bZIP transcription factor family protein 0.0182 0.25 0.8912
Schistosoma mansoni jun-related protein 0.0148 0.1853 0.6604
Echinococcus multilocularis adenosine kinase 0.0198 0.2806 0.2806
Loa Loa (eye worm) hypothetical protein 0.0177 0.2406 0.8572
Trypanosoma brucei adenosine kinase, putative 0.0198 0.2806 0.5
Schistosoma mansoni adenosine kinase 0.0198 0.2806 1
Trypanosoma cruzi adenosine kinase, putative 0.0198 0.2806 0.5
Trypanosoma brucei adenosine kinase, putative 0.0198 0.2806 0.5
Loa Loa (eye worm) hypothetical protein 0.0198 0.2806 1
Brugia malayi hypothetical protein 0.0143 0.1758 0.6267
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.005 0.0005 0.0018
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0576 1 1
Echinococcus granulosus jun protein 0.0182 0.25 0.25
Echinococcus granulosus adenosine kinase 0.0198 0.2806 0.2806
Toxoplasma gondii kinase, pfkB family protein 0.0198 0.2806 0.5
Echinococcus multilocularis Ankyrin 0.005 0.0005 0.0005
Schistosoma mansoni adenosine kinase 0.0198 0.2806 1
Schistosoma mansoni hypothetical protein 0.0148 0.1853 0.6604
Onchocerca volvulus 0.0175 0.2377 1
Echinococcus multilocularis jun protein 0.0182 0.25 0.25
Echinococcus granulosus Ankyrin 0.005 0.0005 0.0005
Leishmania major adenosine kinase, putative 0.0198 0.2806 0.5

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -21 % Percent change in mean arterial blood pressure in anesthetized dog ChEMBL. 4009593
Change (functional) = 20 % Percent change in heart rate in anesthetized dog ChEMBL. 4009593
Control (functional) = 128 % Compound tested for contractility in isolated cat papillary muscle at 10 e-5 M. ChEMBL. 4009593
Control (functional) = 134 % Compound tested for contractility in isolated cat papillary muscle at 10 e-4 M. ChEMBL. 4009593
ED50 (functional) = 1 mg kg-1 Compound tested for contractility in anesthetized dog when administered intravenously. ChEMBL. 4009593
Response ratio (functional) = 0.39 Response ratio = (percent increase to drug)/(percent increase to 10 E-5 M isoproterenol) ChEMBL. 4009593
Response ratio (functional) = 0.47 Response ratio = (percent increase to drug)/(percent increase to 10 E-4 M isoproterenol) ChEMBL. 4009593

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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