Detailed information for compound 1719473

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.385 | Formula: C19H17N7O
  • H donors: 1 H acceptors: 4 LogP: 3.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cc2c(n1)nc(n1c2nc(n1)c1ccco1)NCCc1ccccc1
  • InChi: 1S/C19H17N7O/c1-25-12-14-16(23-25)22-19(20-10-9-13-6-3-2-4-7-13)26-18(14)21-17(24-26)15-8-5-11-27-15/h2-8,11-12H,9-10H2,1H3,(H,20,22,23)
  • InChiKey: DOQMMBVTJMYBSJ-UHFFFAOYSA-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 A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
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
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 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus L aminoadipate semialdehyde 0.0091 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.308 0.308
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.0549 0.5
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.0043 0.308 1
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.0043 0.308 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0026 0.0549 0.5
Mycobacterium leprae conserved hypothetical protein 0.0026 0.0549 0.5
Onchocerca volvulus 0.0091 1 0.5
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0026 0.0549 0.5
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0026 0.0549 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.0091 1 0.5
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0026 0.0549 0.1781
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0091 1 0.5
Leishmania major phosphopantetheinyl transferase-like protein 0.0026 0.0549 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0026 0.0549 0.1781
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0549 0.5
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0039 0.2441 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.308 1
Entamoeba histolytica hypothetical protein 0.0026 0.0549 0.5
Toxoplasma gondii MaoC family domain-containing protein 0.0026 0.063 0.0432
Brugia malayi maoC like domain containing protein 0.0043 0.308 0.308
Mycobacterium ulcerans dehydratase 0.0043 0.308 1
Loa Loa (eye worm) hypothetical protein 0.0091 1 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0549 0.5
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0026 0.0549 0.1781

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 46.1 nM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane ChEMBL. 23098605
Ki (binding) = 52.8 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cell membrane ChEMBL. 23098605
Ki (binding) = 733 nM Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane ChEMBL. 23098605
Ki (functional) = 2790 nM Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as NECA-induced adenylate cyclase activity ChEMBL. 23098605

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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