Detailed information for compound 161610

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.488 | Formula: C21H30N4O3
  • H donors: 3 H acceptors: 2 LogP: 1.77 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CONC(C1CC1)C1CC1)CNCCOc1ccc(cc1)n1cncc1
  • InChi: 1S/C21H30N4O3/c26-19(14-28-24-21(16-1-2-16)17-3-4-17)13-22-10-12-27-20-7-5-18(6-8-20)25-11-9-23-15-25/h5-9,11,15-17,19,21-22,24,26H,1-4,10,12-14H2
  • InChiKey: HGCGMLMLJKAOHO-UHFFFAOYSA-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 adrenoceptor beta 3 Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 1 References
Homo sapiens adrenoceptor beta 2, surface 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.082 0.5
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0027 0.3205 0.2892
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.082 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.082 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.2378 1
Loa Loa (eye worm) glutamate receptor 0.0027 0.3205 0.2892
Schistosoma mansoni ap endonuclease 0.0019 0.082 0.0397
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.2378 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.082 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.2378 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.082 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0027 0.3205 0.3205
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.082 0.0397
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0017 0.0441 0.5
Leishmania major hypothetical protein, conserved 0.0024 0.2378 1
Brugia malayi hypothetical protein 0.0024 0.2378 0.2378
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.2378 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.082 0.0397
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.082 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.082 0.5
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0017 0.0441 0.0441
Schistosoma mansoni metabotropic glutamate receptor 0.0052 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0017 0.0441 0.0441
Echinococcus granulosus metabotropic glutamate receptor 5 0.0052 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.082 0.082
Onchocerca volvulus Poor gastrulation protein homolog 0.0017 0.0441 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.2378 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.082 0.0397
Loa Loa (eye worm) hypothetical protein 0.0027 0.3205 0.2892
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.082 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0042 0.7235 0.7108
Schistosoma mansoni ap endonuclease 0.0019 0.082 0.0397
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.2378 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.2378 1
Brugia malayi Receptor family ligand binding region containing protein 0.0027 0.3205 0.3205
Loa Loa (eye worm) hypothetical protein 0.0024 0.2378 0.2027
Loa Loa (eye worm) hypothetical protein 0.0052 1 1
Loa Loa (eye worm) glutamate receptor 0.0042 0.7235 0.7108
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0052 1 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0027 0.3205 0.2892

Activities

Activity type Activity value Assay description Source Reference
C20 APD95 (functional) = 1.5 uM Concentration that causes a 20% increase in APD95 (action potential duration at 95% repolarization) from control value in anethesized dogs ChEMBL. 1976812
Change (functional) = -18 % Percent change in heart rate (HR) from control at active dose 10 mg/kg adminsitered intraperitoneally ChEMBL. 1976812
Change (functional) = -13 % Percent change in heart rate (HR) from control at active dose 1.0-10 mg/kg adminsitered intraperitoneally in anethesized dogs ChEMBL. 1976812
Change (functional) = -5 % Percent change in blood pressure (BP) from control at active dose 1.0-10 mg/kg adminsitered intraperitoneally in anethesized dogs ChEMBL. 1976812
Change (functional) = 2 % Percent change in blood pressure (BP) from control at active dose 10 mg/kg adminsitered intraperitoneally in anethesized dogs ChEMBL. 1976812
Change (functional) = 3 % Percent change in FRP from control at active dose 1.0-10 mg/kg adminsitered intraperitoneally ChEMBL. 1976812
Change (functional) = 20 % Percent change in FRP from control at active dose 10 mg/kg adminsitered intraperitoneally in anethesized dogs ChEMBL. 1976812
IC50 (functional) = 0.3 uM Tested for beta-receptor binding inhibition from canine ventricular tissue, using [3H]-dihydroalprenolol as the radioligand in anethesized dogs ChEMBL. 1976812
IC50 (functional) = 0.3 uM Tested for beta-receptor binding inhibition from canine ventricular tissue, using [3H]-dihydroalprenolol as the radioligand in anethesized dogs ChEMBL. 1976812
Max delta (functional) = 87 uM Maximum change in APA95 from control value in anethesized dogs; 10 uM. ChEMBL. 1976812
Ratio (functional) = 2 Ratio of number of active animals to number of treated at dose 1.0-10 mg/kg adminsitered intraperitoneally in PES model in anethesized dogs; 2/3 ChEMBL. 1976812

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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