Detailed information for compound 283740

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.424 | Formula: C17H25N7O5
  • H donors: 5 H acceptors: 7 LogP: -0.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2NC(=O)NC(C)(C)C
  • InChi: 1S/C17H25N7O5/c1-5-18-14(27)11-9(25)10(26)15(29-11)24-7-21-8-12(19-6-20-13(8)24)22-16(28)23-17(2,3)4/h6-7,9-11,15,25-26H,5H2,1-4H3,(H,18,27)(H2,19,20,22,23,28)
  • InChiKey: MRRBCVYDFJHRNY-UHFFFAOYSA-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
Trypanosoma cruzi folylpolyglutamate synthetase 0.0634 0.0933 1
Brugia malayi Glutamate receptor 1 precursor 0.0178 0.0224 0.2398
Echinococcus multilocularis NMDA receptor 0.0284 0.039 0.4178
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.191 0.2918 0.2189
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0634 0.0933 0.5
Schistosoma mansoni hypothetical protein 0.0066 0.005 0.0534
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0634 0.0933 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.043 0.0616 0.6604
Loa Loa (eye worm) glutamate receptor 1 0.0178 0.0224 0.2398
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.191 0.2918 0.2189
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.3743 0.5769 0.5333
Schistosoma mansoni glutamate receptor AMPA 0.0178 0.0224 0.2398
Echinococcus granulosus glutamate receptor 2 0.0146 0.0174 0.1864
Schistosoma mansoni ATP-binding cassette transporter 0.0178 0.0224 0.2398
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0284 0.039 0.4178
Echinococcus granulosus glutamate receptor subunit protein glur 0.0066 0.005 0.0534
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.191 0.2918 0.2189
Echinococcus multilocularis glutamate receptor 2 0.0211 0.0276 0.2959
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0066 0.005 0.0534
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0634 0.0933 1
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.3743 0.5769 0.4025
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0211 0.0276 0.2959
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0634 0.0933 1
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0066 0.005 0.0534
Schistosoma mansoni glutamate receptor kainate 0.0396 0.0564 0.6042
Schistosoma mansoni glutamate receptor kainate 0.0178 0.0224 0.2398
Echinococcus multilocularis nmda type glutamate receptor 0.0066 0.005 0.0534
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0284 0.039 0.4178
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0634 0.0933 1
Brugia malayi FolC bifunctional protein 0.0634 0.0933 1
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0634 0.0933 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0178 0.0224 0.2398
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6463 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.043 0.0616 0.6604
Schistosoma mansoni glutamate receptor NMDA 0.0211 0.0276 0.2959
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0634 0.0933 1
Schistosoma mansoni glutamate receptor kainate 0.0396 0.0564 0.6042
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0634 0.0933 1
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0634 0.0933 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.3743 0.5769 0.4025
Schistosoma mansoni glutamate receptor AMPA 0.0178 0.0224 0.2398
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0178 0.0224 0.2398
Loa Loa (eye worm) FolC protein 0.0634 0.0933 1
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0634 0.0933 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.3743 0.5769 0.5333
Echinococcus multilocularis glutamate receptor 2 0.0178 0.0224 0.2398
Echinococcus granulosus nmda type glutamate receptor 0.0066 0.005 0.0534
Echinococcus granulosus glutamate receptor 2 0.0211 0.0276 0.2959
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.043 0.0616 0.6604
Entamoeba histolytica hypothetical protein 0.0034 0 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0178 0.0224 0.2398
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.3743 0.5769 0.5333
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.6463 1 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.6463 1 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0178 0.0224 0.2398
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.191 0.2918 0.2189
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0634 0.0933 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0211 0.0276 0.2959
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.3743 0.5769 0.4025
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.191 0.2918 0.2189
Echinococcus multilocularis glutamate receptor 2 0.0146 0.0174 0.1864
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.043 0.0616 0.6604
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0284 0.039 0.4178
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.043 0.0616 0.6604
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6463 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6463 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.043 0.0616 0.6604
Schistosoma mansoni folylpolyglutamate synthase 0.0634 0.0933 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0284 0.039 0.4178
Brugia malayi Glutamate receptor 2 precursor 0.0178 0.0224 0.2398
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0066 0.005 0.0534
Leishmania major folylpolyglutamate synthetase 0.0634 0.0933 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1440 nM Displacement of [3H]-CHA from Adenosine A1 receptor in rat brain homogenates ChEMBL. 8576924
Ki (binding) = 1930 nM Displacement of [125I]-AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells ChEMBL. 8576924
Ki (binding) = 3670 nM Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat striatal homogenates ChEMBL. 8576924
Selectivity (binding) = 0.75 Selectivity, ratio between A1 receptor binding affinity / A3 receptor binding affinity ChEMBL. 8576924
Selectivity (binding) = 1.9 Selectivity, ratio between A2A receptor binding affinity / A3 receptor binding affinity ChEMBL. 8576924

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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