Detailed information for compound 914116

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 251.242 | Formula: C10H13N5O3
  • H donors: 3 H acceptors: 5 LogP: -1.17 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1ncnc2c1ncn2[C@@H]1OC[C@H]([C@H]1O)O
  • InChi: 1S/C10H13N5O3/c1-11-8-6-9(13-3-12-8)15(4-14-6)10-7(17)5(16)2-18-10/h3-5,7,10,16-17H,2H2,1H3,(H,11,12,13)/t5-,7-,10-/m1/s1
  • InChiKey: ZLRVTHOKQKAERD-VISXPRAWSA-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
Homo sapiens adenosine A3 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0025 0.1898 0.1642
Schistosoma mansoni tar DNA-binding protein 0.0063 1 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.158 0.158
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.158 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.158 0.5
Brugia malayi hypothetical protein 0.0025 0.1898 0.1898
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.158 1
Onchocerca volvulus 0.0024 0.158 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.158 0.1313
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1898 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1898 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0306 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0306 0.139
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.158 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1898 1
Loa Loa (eye worm) RNA binding protein 0.0063 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.158 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 1 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.158 0.158
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.158 1
Schistosoma mansoni tar DNA-binding protein 0.0063 1 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.158 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.158 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.158 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1898 1
Echinococcus multilocularis tar DNA binding protein 0.0063 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 1 0.5
Brugia malayi TAR-binding protein 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.158 0.1313
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.158 0.5
Echinococcus granulosus tar DNA binding protein 0.0063 1 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.158 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.158 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.158 1
Leishmania major hypothetical protein, conserved 0.0025 0.1898 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.158 0.1313
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.158 1
Schistosoma mansoni tar DNA-binding protein 0.0063 1 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1898 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1898 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0.158 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.158 0.158
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1898 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0063 1 1
Loa Loa (eye worm) TAR-binding protein 0.0063 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 25 % Displacement of [3H]CGS21680 from human recombinant adenosine A2a receptor expressed in HEK293 cells at 10 uM by liquid scintillation counting ChEMBL. 19375920
Inhibition (binding) = 44 % Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM by liquid scintillation counting ChEMBL. 19375920
Ki (binding) = 70.1 nM Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting ChEMBL. 19375920

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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