Detailed information for compound 409020

Basic information

Technical information
  • TDR Targets ID: 409020
  • Name: 3-azabicyclo[3.2.2]nonan-3-yl-[1-(4-propan-2- ylpiperazine-1-carbonyl)piperidin-4-yl]methan one
  • MW: 390.563 | Formula: C22H38N4O2
  • H donors: 0 H acceptors: 2 LogP: 1.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N1CCN(CC1)C(=O)N1CCC(CC1)C(=O)N1CC2CCC(C1)CC2)C
  • InChi: 1S/C22H38N4O2/c1-17(2)23-11-13-25(14-12-23)22(28)24-9-7-20(8-10-24)21(27)26-15-18-3-4-19(16-26)6-5-18/h17-20H,3-16H2,1-2H3
  • InChiKey: UQKFKOGOHFMDDR-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-azabicyclo[3.2.2]nonan-3-yl-[1-(4-isopropylpiperazine-1-carbonyl)-4-piperidyl]methanone
  • 3-azabicyclo[3.2.2]nonan-3-yl-[1-[(4-isopropyl-1-piperazinyl)-oxomethyl]-4-piperidinyl]methanone
  • 3-azabicyclo[3.2.2]nonan-3-yl-[1-(4-propan-2-ylpiperazin-1-yl)carbonylpiperidin-4-yl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histamine receptor H3 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax cysteine repeat modular protein 1, putative 0.009 0 0.5
Toxoplasma gondii kringle domain-containing protein 0.009 0 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.009 0 0.5
Onchocerca volvulus 0.045 0.0844 0.8644
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1714 0.3801 0.5
Leishmania major malonyl-coa decarboxylase-like protein 0.1714 0.3801 1
Brugia malayi Trypsin family protein 0.0507 0.0976 0.0976
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0507 0.0976 1
Schistosoma mansoni hypothetical protein 0.0182 0.0216 0.2211
Loa Loa (eye worm) hypothetical protein 0.0254 0.0385 0.0385
Brugia malayi hypothetical protein 0.0254 0.0385 0.0385
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1714 0.3801 1
Echinococcus granulosus survival motor neuron protein 1 0.0254 0.0385 1
Loa Loa (eye worm) hypothetical protein 0.0507 0.0976 0.0976
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1714 0.3801 1
Echinococcus granulosus geminin 0.0182 0.0216 0.5612
Echinococcus multilocularis survival motor neuron protein 1 0.0254 0.0385 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0507 0.0976 1
Echinococcus multilocularis geminin 0.0182 0.0216 0.5612
Onchocerca volvulus 0.0507 0.0976 1
Schistosoma mansoni hypothetical protein 0.0182 0.0216 0.2211
Loa Loa (eye worm) hypothetical protein 0.0507 0.0976 0.0976
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.4361 1 0.5
Loa Loa (eye worm) hypothetical protein 0.4361 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 115000 nM Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay ChEMBL. 21802950
IC50 (ADMET) > 25 uM Inhibition of CYP1A2 in human liver microsomes ChEMBL. 16908150
IC50 (ADMET) > 25 uM Inhibition of CYP3A4 in human liver microsomes ChEMBL. 16908150
IC50 (ADMET) > 25 uM Inhibition of CYP2D6 in human liver microsomes ChEMBL. 16908150
IC50 (ADMET) > 25 uM Inhibition of CYP1A2 in human liver microsomes ChEMBL. 16908150
IC50 (ADMET) > 25 uM Inhibition of CYP3A4 in human liver microsomes ChEMBL. 16908150
IC50 (ADMET) > 25 uM Inhibition of CYP2D6 in human liver microsomes ChEMBL. 16908150
Inhibition (binding) = 8 % Displacement of [3H]Astemizole from hERG expressed in HEK293 cells at 10 uM ChEMBL. 16908150
Inhibition (binding) = 8 % Displacement of [3H]Astemizole from hERG expressed in HEK293 cells at 10 uM ChEMBL. 16908150
Ki (functional) = 14 nM Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay ChEMBL. 16908150
Ki (binding) = 14 nM Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay ChEMBL. 21802950

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

2 literature references were collected for this gene.

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