Detailed information for compound 84361

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.381 | Formula: C17H22N4O4
  • H donors: 2 H acceptors: 5 LogP: 1.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)C1=C(CCC1)C(=O)O
  • InChi: 1S/C17H22N4O4/c1-3-8-20-14-12(15(22)21(9-4-2)17(20)25)18-13(19-14)10-6-5-7-11(10)16(23)24/h3-9H2,1-2H3,(H,18,19)(H,23,24)
  • InChiKey: NCXBTLIXNVJPLZ-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
Rattus norvegicus Adenosine A2 receptor Starlite/ChEMBL References
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
Onchocerca volvulus Adenosine A2 receptor   410 aa 356 aa 23.9 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2 receptor   410 aa 372 aa 22.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2 receptor   410 aa 340 aa 27.9 %
Echinococcus granulosus allatostatin A receptor Adenosine A2 receptor   410 aa 368 aa 22.6 %
Onchocerca volvulus Adenosine A2 receptor   410 aa 337 aa 23.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2 receptor   410 aa 399 aa 28.1 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2 receptor   410 aa 366 aa 25.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2 receptor   410 aa 352 aa 23.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2 receptor   410 aa 342 aa 23.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2 receptor   410 aa 342 aa 23.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2 receptor   410 aa 346 aa 28.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.011 0.1125 0.0252
Loa Loa (eye worm) dihydrofolate reductase 0.0706 1 1
Brugia malayi Dihydrofolate reductase 0.0706 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0706 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.011 0.1125 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.1125 0.0252
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0706 1 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.1125 0.0252
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.027 0.3511 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.027 0.3511 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.027 0.3511 1
Chlamydia trachomatis dihydrofolate reductase 0.0706 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.027 0.3511 1
Schistosoma mansoni dihydrofolate reductase 0.0706 1 1
Echinococcus granulosus dihydrofolate reductase 0.0706 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.1125 0.0252
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.1125 0.0252
Echinococcus multilocularis dihydrofolate reductase 0.0706 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.027 0.3511 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.1125 0.0252
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.027 0.3511 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.1125 0.0252
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.1125 0.0252
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0706 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) > 10 uM Antagonist activity against adenosine A1 receptor in human platelets ChEMBL. 1694546
Ki (functional) > 10 uM Antagonistic activity against adenosine A2 receptor in rat adipocytes ChEMBL. 1694546
Ki (functional) > 10 uM Antagonist activity against adenosine A1 receptor in human platelets ChEMBL. 1694546
Ki (functional) > 10 uM Antagonistic activity against adenosine A2 receptor in rat adipocytes ChEMBL. 1694546

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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