Detailed information for compound 1491129

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.35 | Formula: C20H15N3O5
  • H donors: 1 H acceptors: 3 LogP: 2.66 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1cc(nc(n1)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
  • InChi: 1S/C20H15N3O5/c1-11(24)21-19-8-14(12-2-4-15-17(6-12)27-9-25-15)22-20(23-19)13-3-5-16-18(7-13)28-10-26-16/h2-8H,9-10H2,1H3,(H,21,22,23,24)
  • InChiKey: LAJMEKHFSVFIQO-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 A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a 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 hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Latrophilin receptor protein 2 0.0032 0.1008 0.1479
Schistosoma mansoni hypothetical protein 0.0171 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2985 0.2198
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.1008 0.0682
Schistosoma mansoni hypothetical protein 0.0171 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.5482 0.8042
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0583 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0583 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.2985 0.4379
Leishmania major hypothetical protein, conserved 0.0025 0.0583 0.5
Schistosoma mansoni hypothetical protein 0.0069 0.3412 0.2673
Brugia malayi hypothetical protein 0.0037 0.1312 0.1925
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2985 0.2198
Entamoeba histolytica hypothetical protein 0.0037 0.1312 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0583 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.1008 0.0682
Echinococcus granulosus tar DNA binding protein 0.0063 0.2985 0.2198
Brugia malayi MH2 domain containing protein 0.0122 0.6817 1
Schistosoma mansoni hypothetical protein 0.0037 0.1312 0.0338
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0583 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.3412 0.4537
Entamoeba histolytica hypothetical protein 0.0037 0.1312 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.1008 0.1479
Loa Loa (eye worm) RNA binding protein 0.0063 0.2985 0.3853
Echinococcus multilocularis tar DNA binding protein 0.0063 0.2985 0.2198
Brugia malayi TAR-binding protein 0.0063 0.2985 0.4379
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2985 0.2198
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.1312 0.0338
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0583 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.5482 0.7859
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.1312 0.0338
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2985 0.2198
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2985 0.2198
Echinococcus multilocularis geminin 0.0171 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.6817 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.5482 0.8042
Brugia malayi hypothetical protein 0.0025 0.0583 0.0856
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.6817 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.1312 0.0338
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.2985 0.3853
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0583 0.5
Brugia malayi RNA binding protein 0.0063 0.2985 0.4379
Loa Loa (eye worm) TAR-binding protein 0.0063 0.2985 0.3853
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.5482 0.7859
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0583 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.1312 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.1312 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.3412 0.5004

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 2 % Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells at 0.1 uM by liquid scintillation counting ChEMBL. 21186795
Inhibition (binding) = 6 % Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK-293 cells at 1 uM ChEMBL. 23231967
Ki (binding) = 8.48 Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells ChEMBL. 23231967
Ki (binding) = 3.3 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting ChEMBL. 21186795
Ki (binding) = 3.3 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells ChEMBL. 23231967
Ki (binding) = 17 nM Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells ChEMBL. 23231967
Ki (binding) = 17.7 nM Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting ChEMBL. 21186795
Ki (binding) = 3345 nM Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting ChEMBL. 21186795
Ki (binding) = 3345 nM Displacement of [3H]4-(2-[7-Amino-2-(2-furyl) [1,2,4]triazolo[2,3-alpha] [1,3,5]triazin-5-ylamino]ethyl)phenol from human adenosine A2A receptor expressed in human HeLa cells ChEMBL. 23231967

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

2 literature references were collected for this gene.

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