Detailed information for compound 1151897

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.49 | Formula: C26H20N8O
  • H donors: 2 H acceptors: 5 LogP: 4.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2nn(cc2c2n1nc(n2)c1ccc(cc1)c1ccccc1)C)Nc1ccccc1
  • InChi: 1S/C26H20N8O/c1-33-16-21-23(31-33)29-25(30-26(35)27-20-10-6-3-7-11-20)34-24(21)28-22(32-34)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-16H,1H3,(H2,27,29,30,31,35)
  • InChiKey: HUMDDPHIXCVUQF-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 A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2b 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
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.3737 0.5
Onchocerca volvulus 0.0026 0.4235 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.3737 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.4235 0.3973
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.3737 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.3737 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0435 0.0435
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.4235 0.4235
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Echinococcus multilocularis lamin dm0 0.0026 0.4235 0.4235
Echinococcus multilocularis lamin 0.0026 0.4235 0.4235
Loa Loa (eye worm) hypothetical protein 0.0025 0.3737 0.3737
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Leishmania major hypothetical protein, conserved 0.0025 0.3737 0.5
Onchocerca volvulus 0.0026 0.4235 0.5
Brugia malayi intermediate filament protein 0.0026 0.4235 0.3973
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.3737 0.5
Brugia malayi hypothetical protein 0.0025 0.3737 0.3453
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.3737 0.5
Brugia malayi hypothetical protein 0.0016 0.1013 0.0604
Loa Loa (eye worm) intermediate filament protein 0.0026 0.4235 0.4235
Echinococcus granulosus intermediate filament protein 0.0026 0.4235 0.4235
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.3737 0.5
Echinococcus multilocularis musashi 0.0026 0.4235 0.4235
Loa Loa (eye worm) hypothetical protein 0.0026 0.4235 0.4235
Echinococcus granulosus lamin 0.0026 0.4235 0.4235
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.4085 0.4085
Echinococcus granulosus lamin dm0 0.0026 0.4235 0.4235
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.9 nM Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs ChEMBL. 21908194
Ki (functional) > 10000 nM Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity ChEMBL. 21908194
Ki (binding) > 30000 nM Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs ChEMBL. 21908194
Ki (binding) > 30000 nM Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs ChEMBL. 21908194

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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