Detailed information for compound 40414

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 221.295 | Formula: C13H19NO2
  • H donors: 2 H acceptors: 2 LogP: 2.23 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CC1CCCc2c1cc(O)c(c2)O)C
  • InChi: 1S/C13H19NO2/c1-14(2)8-10-5-3-4-9-6-12(15)13(16)7-11(9)10/h6-7,10,15-16H,3-5,8H2,1-2H3
  • InChiKey: QBRKSAWIGDQXSR-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 Adrenergic receptor alpha-1 Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-2 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:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0544 1 1
Echinococcus granulosus AMP deaminase 2 0.0177 0.1943 0.1722
Mycobacterium ulcerans adenosine deaminase 0.0544 1 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0101 0.0268 0.0268
Echinococcus multilocularis AMP deaminase 2 0.0177 0.1943 0.1943
Loa Loa (eye worm) hypothetical protein 0.0367 0.6107 0.5169
Schistosoma mansoni adenosine deaminase-related 0.0544 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0544 1 0.5
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0177 0.1943 0.5
Leishmania major adenine aminohydrolase 0.0544 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0544 1 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0177 0.1943 0.5
Loa Loa (eye worm) hypothetical protein 0.0367 0.6107 0.5169
Trypanosoma brucei AMP deaminase, putative 0.0177 0.1943 0.5
Trypanosoma brucei AMP deaminase, putative 0.0177 0.1943 0.5
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0177 0.1943 0.5
Trypanosoma cruzi AMP deaminase 2, putative 0.0177 0.1943 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0177 0.1937 0.1715
Loa Loa (eye worm) hypothetical protein 0.0544 1 1
Echinococcus granulosus adenosine deaminase 0.0544 1 1
Plasmodium falciparum adenosine deaminase 0.0544 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0177 0.1943 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0177 0.1943 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0544 1 1
Schistosoma mansoni AMP deaminase 0.0177 0.1943 0.1229
Entamoeba histolytica adenosine deaminase, putative 0.0544 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0177 0.1943 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0544 1 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0177 0.1937 0.1937
Onchocerca volvulus Adenosine deaminase homolog 0.0544 1 1
Trypanosoma brucei AMP deaminase, putative 0.0177 0.1943 0.5
Entamoeba histolytica adenosine deaminase, putative 0.0544 1 1
Loa Loa (eye worm) hypothetical protein 0.0367 0.6107 0.5169
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0177 0.1943 0.5
Loa Loa (eye worm) hypothetical protein 0.0367 0.6107 0.5169
Trypanosoma cruzi AMP deaminase, putative 0.0177 0.1943 0.5
Schistosoma mansoni adenosine deaminase 0.0544 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0544 1 0.5
Treponema pallidum adenosine deaminase 0.0544 1 0.5
Plasmodium vivax adenosine deaminase, putative 0.0544 1 1
Echinococcus multilocularis adenosine deaminase 0.0544 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 700 nm Binding affinity towards alpha-2 adrenergic receptor in rat using [3H]-rauwolscine as radioligand ChEMBL. 2864446
Ki (binding) = 700 nm Binding affinity towards alpha-2 adrenergic receptor in rat using [3H]-rauwolscine as radioligand ChEMBL. 2864446
Ki (binding) = 13000 nm Binding affinity against alpha-1 adrenergic receptor in rat using [3H]-prazosin as radioligand ChEMBL. 2864446
Ki (binding) = 13000 nm Binding affinity against alpha-1 adrenergic receptor in rat using [3H]-prazosin as radioligand ChEMBL. 2864446

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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