Detailed information for compound 263316

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 320.387 | Formula: C16H24N4O3
  • H donors: 1 H acceptors: 3 LogP: 2.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c(=O)n(COCC)c(=O)c2c1nc([nH]2)C1CCCC1
  • InChi: 1S/C16H24N4O3/c1-3-9-19-14-12(15(21)20(16(19)22)10-23-4-2)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
  • InChiKey: VQCZRQPXJUZMNM-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

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0141 0.001 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.022 0.113 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0206 0.0942 0.0933
Onchocerca volvulus Matrilysin homolog 0.022 0.113 1
Loa Loa (eye worm) hypothetical protein 0.0842 1 1
Loa Loa (eye worm) matrixin family protein 0.022 0.113 0.1121
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0701 0.7987 1
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.064 0.713 0.5
Brugia malayi Matrixin family protein 0.0239 0.1412 0.1412
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0701 0.7987 1
Loa Loa (eye worm) matrixin family protein 0.0239 0.1412 0.1404
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.001 0.001
Brugia malayi Calcitonin receptor-like protein seb-1 0.0206 0.0942 0.0942

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.286 nM Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes ChEMBL. 9484505
Ki (binding) = 0.286 nM Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes ChEMBL. 9484505

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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