Detailed information for compound 1257893

Basic information

Technical information
  • TDR Targets ID: 1257893
  • Name: N-butyl-2-[(3-cyanobenzoyl)amino]-3-(3-methox ypropyl)imidazo[4,5-e]pyridine-6-carboxamide
  • MW: 434.491 | Formula: C23H26N6O3
  • H donors: 2 H acceptors: 5 LogP: 2.26 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNC(=O)c1cnc2c(c1)nc(n2CCCOC)NC(=O)c1cccc(c1)C#N
  • InChi: 1S/C23H26N6O3/c1-3-4-9-25-21(30)18-13-19-20(26-15-18)29(10-6-11-32-2)23(27-19)28-22(31)17-8-5-7-16(12-17)14-24/h5,7-8,12-13,15H,3-4,6,9-11H2,1-2H3,(H,25,30)(H,27,28,31)
  • InChiKey: CIRWOOHXYFOQME-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-butyl-2-[[(3-cyanophenyl)-oxomethyl]amino]-3-(3-methoxypropyl)-6-imidazo[4,5-e]pyridinecarboxamide
  • N-butyl-2-[(3-cyanophenyl)carbonylamino]-3-(3-methoxypropyl)imidazo[4,5-e]pyridine-6-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 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
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
Entamoeba histolytica glycogen phosphorylase, putative 0.0107 0.2622 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0853 0.0853
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0902 0.0902
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0046 0.0824 1
Schistosoma mansoni glycogen phosphorylase 0.0107 0.2622 0.2622
Echinococcus granulosus glycogen phosphorylase 0.0107 0.2622 0.2622
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0355 1 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.0853 0.0853
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0355 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0107 0.2622 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.6312 0.6312
Brugia malayi carbohydrate phosphorylase 0.0107 0.2622 0.2622
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.6312 0.6312
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0355 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0355 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.6312 0.6312
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0444 0.0444
Echinococcus granulosus Glycosyl transferase family 35 0.0107 0.2622 0.2622
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0046 0.0824 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0444 0.0444
Loa Loa (eye worm) hypothetical protein 0.0049 0.0902 0.0902
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0 0.5
Echinococcus granulosus glycogen phosphorylase 0.0107 0.2622 0.2622
Onchocerca volvulus Glycogen phosphorylase homolog 0.0107 0.2622 1
Schistosoma mansoni glycogen phosphorylase 0.0107 0.2622 0.2622
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0107 0.2622 0.2622
Echinococcus multilocularis Glycosyl transferase, family 35 0.0107 0.2622 0.2622
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0107 0.2622 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Giardia lamblia Glycogen phosphorylase 0.0107 0.2622 1
Echinococcus multilocularis glycogen phosphorylase 0.0107 0.2622 0.2622
Toxoplasma gondii exonuclease III APE 0.0018 0 0.5
Chlamydia trachomatis glycogen phosphorylase 0.0107 0.2622 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0107 0.2622 1
Entamoeba histolytica glycogenphosphorylase, putative 0.0046 0.0824 0.3141
Entamoeba histolytica glycogen phosphorylase, putative 0.0046 0.0824 0.3141
Entamoeba histolytica glycogen phosphorylase, putative 0.0046 0.0824 0.3141
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0902 0.0902
Loa Loa (eye worm) glycogen phosphorylase 0.0107 0.2622 0.2622
Schistosoma mansoni hypothetical protein 0.0047 0.0853 0.0853
Schistosoma mansoni hypothetical protein 0.0033 0.0444 0.0444
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0902 0.0902
Brugia malayi hypothetical protein 0.0231 0.6312 0.6312
Schistosoma mansoni glycogen phosphorylase 0.0046 0.0824 0.0824

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 40 nM Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells ChEMBL. 20869242

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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