TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 280.281 | Formula: C15H12N4O2
H donors: 0 H acceptors: 3 LogP: 2.54 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1nc2ccccc2n2c1nc(n2)c1ccco1
InChi: 1S/C15H12N4O2/c1-2-20-15-14-17-13(12-8-5-9-21-12)18-19(14)11-7-4-3-6-10(11)16-15/h3-9H,2H2,1H3
InChiKey: HYYBJWPPFMULNP-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	netrin receptor unc 5	0.0015	0.1029	0.1029
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0015	0.1029	0.2393
Entamoeba histolytica	hypothetical protein	0.0038	0.4299	0.5
Schistosoma mansoni	netrin receptor unc5	0.0015	0.1029	0.2393
Echinococcus granulosus	death domain containing protein	0.0015	0.1029	0.1029
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0015	0.1029	0.1029
Brugia malayi	Protein kinase domain containing protein	0.0015	0.1029	0.2393
Echinococcus multilocularis	netrin receptor unc 5	0.0015	0.1029	0.1029
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.4299	0.4299
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0015	0.1047	0.2437
Brugia malayi	Uncoordinated protein 44	0.0015	0.1029	0.2393
Loa Loa (eye worm)	hypothetical protein	0.0015	0.1047	1
Schistosoma mansoni	ankyrin 23/unc44	0.0015	0.1029	0.2393
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.4299	0.4299
Entamoeba histolytica	hypothetical protein	0.0038	0.4299	0.5
Onchocerca volvulus	Netrin receptor homolog	0.0015	0.1029	1
Entamoeba histolytica	hypothetical protein	0.0038	0.4299	0.5
Echinococcus multilocularis	Ankyrin	0.0015	0.1047	0.1047
Brugia malayi	hypothetical protein	0.0038	0.4299	1
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0015	0.1029	0.1029
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0015	0.1029	0.9823
Loa Loa (eye worm)	hypothetical protein	0.0015	0.1029	0.9823
Schistosoma mansoni	hypothetical protein	0.0015	0.1029	0.2393
Schistosoma mansoni	hypothetical protein	0.0038	0.4299	1
Brugia malayi	Death domain containing protein	0.0015	0.1029	0.2393
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.4299	1
Entamoeba histolytica	hypothetical protein	0.0038	0.4299	0.5
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0077	1	1
Echinococcus granulosus	Ankyrin	0.0015	0.1047	0.1047

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 34 %	Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells at 1 uM	ChEMBL.	18249548
Inhibition (binding)	= 34 %	Displacement of [3]DPCPX from human adenosine A2B receptor expressed in HEK293 cells at 1 uM	ChEMBL.	18249548
Inhibition (binding)	= 38 %	Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells at 1 uM	ChEMBL.	18249548
Inhibition (binding)	= 38 %	Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells at 1 uM	ChEMBL.	18249548
Inhibition (binding)	= 69 %	Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells at 1 uM	ChEMBL.	18249548
Inhibition (binding)	= 69 %	Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells at 1 uM	ChEMBL.	18249548
Ki (binding)	= -5.43	Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	18249548
Log Ki (binding)	= 5.43	Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	18249548

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

ChEMBL: CHEMBL265705

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 515996