Detailed information for compound 415053

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 232.305 | Formula: C11H12N4S
  • H donors: 1 H acceptors: 3 LogP: 2.5 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1nc(N)nc(n1)c1ccccc1
  • InChi: 1S/C11H12N4S/c1-2-16-11-14-9(13-10(12)15-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14,15)
  • InChiKey: UMHVGNHYSDRNNN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni transient receptor potential channel 0.0102 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0102 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0095 0.0000024927 0.0000024927
Echinococcus granulosus transient receptor potential cation channel 0.0102 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0000024927 0.0000024927
Onchocerca volvulus 0.0095 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0095 0.0000024927 0.0000024927
Toxoplasma gondii hypothetical protein 0.0095 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0095 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0102 1 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0095 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0095 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0095 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0095 0.0000024927 0.0000024927
Echinococcus granulosus short transient receptor potential channel 6 0.0102 1 1
Leishmania major hypothetical protein, conserved 0.0095 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0095 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0095 0 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0102 1 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0095 0 0.5
Leishmania major hypothetical protein, unknown function 0.0095 0 0.5
Toxoplasma gondii hypothetical protein 0.0095 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0095 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0095 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0095 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0095 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 1 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0095 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0095 0.0000024927 0.0000024927
Echinococcus multilocularis transient receptor potential cation channel 0.0095 0.0000024927 0.0000024927
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0095 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0000024927 0.0000024927
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0095 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5 nM Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor ChEMBL. 16971117
Ki (binding) = 67 nM Displacement of [3H]DPCPX from recombinant adenosine A1 receptor ChEMBL. 16971117
Ratio Ki (binding) = 13 Selectivity for adenosine A2A over adenosine A1 ChEMBL. 16971117
Selectivity ratio (binding) > 200 Selectivity for adenosine A2A over adenosine A2B ChEMBL. 16971117
Selectivity ratio (binding) > 200 Selectivity for adenosine A2A over adenosine A2B ChEMBL. 16971117

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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