Detailed information for compound 341696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.293 | Formula: C16H13N3O3
  • H donors: 3 H acceptors: 5 LogP: 2.4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(n1)ncc(c2O)C(=O)NCc1ccccc1
  • InChi: 1S/C16H13N3O3/c20-13-7-6-11-14(21)12(9-17-15(11)19-13)16(22)18-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,18,22)(H2,17,19,20,21)
  • InChiKey: DWGQFJRSIFPKJS-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Adenosine A1 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 311 aa 21.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 314 aa 21.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 318 aa 22.3 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 306 aa 26.1 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 312 aa 22.1 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 326 aa 20.2 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 296 aa 22.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 312 aa 24.0 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 277 aa 23.8 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 315 aa 23.8 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 311 aa 21.9 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 304 aa 25.3 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 331 aa 25.7 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 307 aa 21.2 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 301 aa 25.6 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Onchocerca volvulus Dual oxidase homolog 0.0262 0.5 0.5
Onchocerca volvulus 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0262 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Onchocerca volvulus Peroxidasin homolog 0.0262 0.5 0.5
Onchocerca volvulus 0.0262 0.5 0.5
Brugia malayi Peroxidasin 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0262 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0262 0.5 0.5
Onchocerca volvulus Peroxidase homolog 0.0262 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0262 0.5 0.5
Onchocerca volvulus 0.0262 0.5 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0262 0.5 0.5
Onchocerca volvulus Peroxidasin homolog 0.0262 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0262 0.5 0.5
Schistosoma mansoni peroxidasin 0.0262 0.5 0.5
Echinococcus multilocularis peroxidasin 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Brugia malayi Blistered cuticle protein 3 0.0262 0.5 0.5
Echinococcus granulosus peroxidasin 0.0262 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0262 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0262 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0262 0.5 0.5
Onchocerca volvulus Peroxidase homolog 0.0262 0.5 0.5
Schistosoma mansoni peroxidasin 0.0262 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10000 nM Inhibition of [3H]-CHA binding to adenosine A1 receptor of bovine brain cortical membrane ChEMBL. 16099648
Ki (binding) > 10000 nM Inhibition of [3H]-CGS-21,680 binding to adenosine A2a receptor of bovine striatal membrane ChEMBL. 16099648
Ki (binding) > 10000 nM Inhibition of [3H]-CHA binding to adenosine A1 receptor of bovine brain cortical membrane ChEMBL. 16099648
Ki (binding) > 10000 nM Inhibition of [3H]-CGS-21,680 binding to adenosine A2a receptor of bovine striatal membrane ChEMBL. 16099648

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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