Detailed information for compound 165139

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.382 | Formula: C16H21N7O4
  • H donors: 4 H acceptors: 7 LogP: -1.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1cnn(c1)C(C)C
  • InChi: 1S/C16H21N7O4/c1-7(2)23-4-8(3-19-23)14-20-13(17)10-15(21-14)22(6-18-10)16-12(26)11(25)9(5-24)27-16/h3-4,6-7,9,11-12,16,24-26H,5H2,1-2H3,(H2,17,20,21)/t9-,11-,12-,16-/m1/s1
  • InChiKey: GLFBSTDOMFXICF-UBEDBUPSSA-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 A2a receptor Starlite/ChEMBL References
Rattus norvegicus 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
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 356 aa 23.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.5538 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.5538 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.5538 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.5538 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.5538 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.5538 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.5538 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.5538 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.5538 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.5538 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.5538 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.5538 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.88 uM Receptor binding affinity for the adenosine A2A receptor was determined using [3H]-ZM-241,385 as a radioligand in rat ChEMBL. 12270178
Ki (binding) = 3.88 uM Receptor binding affinity for the adenosine A2A receptor was determined using [3H]-ZM-241,385 as a radioligand in rat ChEMBL. 12270178
Ki (binding) = 10 uM Receptor binding affinity for the adenosine A2A receptor were determined using [3H]-ZM-241,385 as a radioligand in pig ChEMBL. 12270178
Ki (binding) = 10 uM Receptor binding affinity for the adenosine A2A receptor were determined using [3H]-ZM-241,385 as a radioligand in pig ChEMBL. 12270178

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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