Detailed information for compound 161113

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 247.296 | Formula: C12H17N5O
  • H donors: 2 H acceptors: 4 LogP: 0.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCn1cnc2c1ncnc2NC1CCCC1
  • InChi: 1S/C12H17N5O/c18-6-5-17-8-15-10-11(13-7-14-12(10)17)16-9-3-1-2-4-9/h7-9,18H,1-6H2,(H,13,14,16)
  • InChiKey: XVKHXAUTWLZBQD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus 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
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 22.7 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 315 aa 21.6 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) ribosomal RNA methyltransferase 0.0019 0.5 0.5
Giardia lamblia FtsJ cell division protein, putative 0.0019 0.5 0.5
Echinococcus granulosus rrna methyltransferase 3 0.0019 0.5 0.5
Schistosoma mansoni cell division protein ftsj 0.0019 0.5 0.5
Plasmodium falciparum ribosomal RNA methyltransferase, putative 0.0019 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.5 0.5
Plasmodium vivax FtsJ-like methyltransferase, putative 0.0019 0.5 0.5
Brugia malayi ribosomal RNA methyltransferase 0.0019 0.5 0.5
Toxoplasma gondii ribosomal RNA methyltransferase (FtsJ) family protein 0.0019 0.5 0.5
Treponema pallidum cell division protein (ftsJ) 0.0019 0.5 0.5
Toxoplasma gondii ribosomal RNA large subunit methyltransferase J protein 0.0019 0.5 0.5
Trichomonas vaginalis ribosomal RNA methyltransferase, putative 0.0019 0.5 0.5
Trypanosoma brucei 2'-O-ribose RNA methyltransferase SPB1 homolog 0.0019 0.5 0.5
Schistosoma mansoni ribosomal RNA methyltransferase 0.0019 0.5 0.5
Echinococcus multilocularis ribosomal RNA large subunit methyltransferase 0.0019 0.5 0.5
Echinococcus granulosus putative ribosomal RNA methyltransferase/cell division FtsJ protein 0.0019 0.5 0.5
Echinococcus multilocularis rrna methyltransferase 3 0.0019 0.5 0.5
Plasmodium vivax ribosomal RNA large subunit methyltransferase J, putative 0.0019 0.5 0.5
Entamoeba histolytica ribosomal RNA methyltransferase, putative 0.0019 0.5 0.5
Onchocerca volvulus Putative ribosomal RNA methyltransferase 0.0019 0.5 0.5
Plasmodium falciparum large subunit rRNA methyltransferase, putative 0.0019 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
k' (ADMET) = 0.68 Hydrophobicity index ChEMBL. 1895305
Ki (binding) = 3.3 uM Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand ChEMBL. 1895305
Ki (binding) = 3.3 uM Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand ChEMBL. 1895305
Ki (binding) = 27 uM Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as a radioligand ChEMBL. 1895305
Ki (binding) = 27 uM Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as a radioligand ChEMBL. 1895305
Ki (binding) = 47 uM Binding affinity against adenosine A2 receptor in rat striatum by using [3H]-NECA as a radioligand ChEMBL. 1895305
Ki (binding) = 47 uM Binding affinity against adenosine A2 receptor in rat striatum by using [3H]-NECA as a radioligand ChEMBL. 1895305
Selectivity ratio (binding) = 14 It is the ratio of Ki value of A1 receptor to that of A2 receptor. ChEMBL. 1895305

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.