Detailed information for compound 201434

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: CCC1Cn2c(=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+
  • InChiKey: RBANSYCEZHILKL-ZHACJKMWSA-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
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0174 0.5264 0.5
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 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
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0174 0.5264 1
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
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0093 0 0.5
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0174 0.5264 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0247 1 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0174 0.5264 0.5
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0174 0.5264 0.5
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0174 0.5264 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0174 0.5264 0.5

Activities

Activity type Activity value Assay description Source Reference
KB (functional) = 1 uM Inhibition against A2A-Adenosine Receptor of rat PC12 cell membranes (functional antagonist activity) ChEMBL. 12139454
KB (functional) = 3.7 uM Inhibition against A2B-Adenosine Receptor in mouse NIH 3T3 fibroblast cell membranes (functional antagonist activity) ChEMBL. 12139454
KB (functional) = 33 uM Inhibition against Adenosine A1 receptor of rat fat cell membranes (functional antagonist activity) ChEMBL. 12139454
Ki (binding) = 0.424 uM Binding affinity to the adenosine A2A receptor by displacement of [3H]-CGS-21,680 in rat brain striatal membrane ChEMBL. 12139454
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) = 14.9 uM Binding affinity against Adenosine A1 receptor by displacing [3H]-CHA radioligand in rat brain cortical membrane 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
Ki (binding) = 30.6 uM Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK-293 cells by displacing [125I]-AB-MECA radioligand 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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