Detailed information for compound 109653

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.368 | Formula: C16H21N5O6
  • H donors: 4 H acceptors: 7 LogP: 0.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(C(C1O)O)n1cnc2c1nc(cc2NC1CCCC1)[N+](=O)[O-]
  • InChi: 1S/C16H21N5O6/c22-6-10-13(23)14(24)16(27-10)20-7-17-12-9(18-8-3-1-2-4-8)5-11(21(25)26)19-15(12)20/h5,7-8,10,13-14,16,22-24H,1-4,6H2,(H,18,19)
  • InChiKey: PLOIOTRLXBUYPN-UHFFFAOYSA-N  

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 brucei cdc2-related kinase 3 0.0097 0.0315 0.5
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0097 0.0315 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0097 0.0315 0.0315
Onchocerca volvulus 0.0191 1 0.5
Echinococcus multilocularis CDC7 cell division cycle 7 0.0191 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0097 0.0315 0.5
Loa Loa (eye worm) CDC7 protein kinase 0.0191 1 1
Echinococcus granulosus CDC7 cell division cycle 7 0.0191 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.0097 0.0315 0.5
Giardia lamblia Kinase, CDC7 0.0191 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0191 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0191 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0097 0.0315 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0097 0.0315 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0097 0.0315 0.5
Onchocerca volvulus 0.0191 1 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0097 0.0315 0.0315
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0097 0.0315 0.0315
Entamoeba histolytica cell division protein kinase 2, putative 0.0097 0.0315 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0097 0.0315 0.5
Plasmodium falciparum protein kinase 5 0.0097 0.0315 0.5
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0097 0.0315 0.5
Trypanosoma brucei cdc2-related kinase 1 0.0097 0.0315 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0191 1 1
Plasmodium vivax protein kinase Crk2 0.0097 0.0315 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0191 1 1

Activities

Activity type Activity value Assay description Source Reference
Displacement (binding) = 52 % Binding affinity for adenosine A2A receptor of rat striatal membrane by displacing [3H]-ZM-241,385 ChEMBL. 10999489
Ki (binding) = 52.6 nM Binding affinity for Adenosine A1 receptor of rat cortical membrane by displacing [3H]DPCPX ChEMBL. 10999489
Ki (binding) = 340 nM Binding affinity for Adenosine A3 receptor expressed in HEK 293 cells by displacing i[125I]-ABMECA ChEMBL. 10999489

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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