Detailed information for compound 929807

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.403 | Formula: C19H21N5O
  • H donors: 0 H acceptors: 2 LogP: 2.49 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H]1Cn2c(=N1)c1c(n(c2=O)C)nc(n1C)/C=C/c1ccccc1
  • InChi: 1S/C19H21N5O/c1-4-14-12-24-18(20-14)16-17(23(3)19(24)25)21-15(22(16)2)11-10-13-8-6-5-7-9-13/h5-11,14H,4,12H2,1-3H3/b11-10+/t14-/m1/s1
  • InChiKey: RBANSYCEZHILKL-PLSXKVAHSA-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 A3 receptor Starlite/ChEMBL References
Rattus norvegicus Adenosine A2a 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 thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 356 aa 23.9 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0247 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0174 0.5264 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0174 0.5264 0.5
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0174 0.5264 0.5
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0174 0.5264 0.5
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0174 0.5264 0.5
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0174 0.5264 1
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0174 0.5264 1
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0174 0.5264 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0174 0.5264 0.5
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0174 0.5264 0.5
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0174 0.5264 1
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0174 0.5264 0.5
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0093 0 0.5
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0174 0.5264 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.547 uM Binding affinity to the adenosine A2A receptor by displacement of [3H]-CGS-21,680 in rat brain striatal membrane ChEMBL. 12139454
Ki (binding) = 1.7 uM Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK-293 cells by displacing [125I]-AB-MECA radioligand ChEMBL. 12139454
Ki (binding) = 21.7 uM Binding affinity against Adenosine A1 receptor by displacing [3H]-CHA radioligand in rat brain cortical membrane ChEMBL. 12139454

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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