Detailed information for compound 112733

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 278.373 | Formula: C13H18N4OS
  • H donors: 2 H acceptors: 3 LogP: 3.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCNC1=N[S+](N=C1Nc1ccccc1)[O-]
  • InChi: 1S/C13H18N4OS/c1-2-3-7-10-14-12-13(17-19(18)16-12)15-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H,14,16)(H,15,17)
  • InChiKey: KPWPXRVWBSJVBY-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
Plasmodium falciparum protein serine/threonine kinase-1 0.0269 0.0071 0.5
Loa Loa (eye worm) hypothetical protein 0.112 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0269 0.0071 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0269 0.0071 0.5
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.112 1 1
Brugia malayi hypothetical protein 0.0536 0.3191 1
Schistosoma mansoni serine/threonine protein kinase 0.0395 0.154 0.1479
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.112 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0395 0.154 0.5
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0395 0.154 0.154
Loa Loa (eye worm) hypothetical protein 0.0536 0.3191 0.3191
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0269 0.0071 0.0071
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0395 0.154 1
Entamoeba histolytica protein kinase, putative 0.0395 0.154 0.5
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0395 0.154 1
Echinococcus multilocularis dual specificity 0.0395 0.154 0.154
Entamoeba histolytica hypothetical protein 0.0395 0.154 0.5
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0395 0.154 1
Giardia lamblia Kinase, CMGC CLK 0.0269 0.0071 0.5
Echinococcus multilocularis dual specificity protein kinase clk2 0.0269 0.0071 0.0071
Brugia malayi Protein kinase domain containing protein 0.0395 0.154 0.4709
Loa Loa (eye worm) hypothetical protein 0.0389 0.1469 0.1469
Loa Loa (eye worm) hypothetical protein 0.0389 0.1469 0.1469
Plasmodium vivax serine/threonine kinase-1, putative 0.0269 0.0071 0.5
Echinococcus granulosus dual specificity 0.0395 0.154 0.154
Echinococcus granulosus dual specificity protein kinase clk2 0.0269 0.0071 0.0071
Entamoeba histolytica protein kinase, putative 0.0395 0.154 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0395 0.154 1
Loa Loa (eye worm) hypothetical protein 0.0536 0.3191 0.3191

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -7.68 % Membrane potential change (fluorescence-based in vitro assay using DIBAC4 as indicator) in A-10 smooth muscle cell, to estimate potassium channel opening activity at 1 microM ChEMBL. No reference
Change (functional) = -5.23 % Membrane potential change (fluorescence-based in vitro assay using DIBAC4 as indicator) in A-10 smooth muscle cell, to estimate potassium channel opening activity at 10 microM ChEMBL. No reference
Change (functional) = -3.76 % Membrane potential change (fluorescence-based in vitro assay using DIBAC4 as indicator) in A-10 smooth muscle cell, to estimate potassium channel opening activity at 0.1 microM ChEMBL. No reference

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

No literature references available for this target.

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