Detailed information for compound 322844

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.623 | Formula: C29H36N4++
  • H donors: 2 H acceptors: 0 LogP: 6.52 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCNc2cc[n+](c3c2cccc3)CCCCCC[n+]2ccc(NCC1)c1ccccc21
  • InChi: 1S/C29H34N4/c1-2-11-21-33-23-17-27(25-13-5-7-15-29(25)33)31-19-9-3-8-18-30-26-16-22-32(20-10-1)28-14-6-4-12-24(26)28/h4-7,12-17,22-23H,1-3,8-11,18-21H2/p+2/b30-26+,31-27+
  • InChiKey: JIXCCBVCPNIEIV-DFHJQSNHSA-P  

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 Small conductance calcium-activated potassium channel 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 granulosus small conductance calcium activated potassium Small conductance calcium-activated potassium channel   580 aa 475 aa 48.0 %
Echinococcus multilocularis small conductance calcium activated potassium Small conductance calcium-activated potassium channel   580 aa 475 aa 48.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus sodium and chloride dependent glycine 0.0086 0.0149 0.0254
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0172 0.0604 0.1029
Loa Loa (eye worm) hypothetical protein 0.1947 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0086 0.0149 0.0254
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0086 0.0149 0.0254
Loa Loa (eye worm) norepinephrine transporter 0.0506 0.2374 0.2261
Schistosoma mansoni vesicular acetylcholine transporter 0.1167 0.5872 1
Echinococcus multilocularis small conductance calcium activated potassium 0.019 0.0699 0.1191
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0086 0.0149 0.0254
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1947 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0086 0.0149 0.0149
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0086 0.0149 0.0254
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0086 0.0149 0.0254
Loa Loa (eye worm) hypothetical protein 0.0095 0.0198 0.0052
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0172 0.0604 0.0795
Echinococcus multilocularis vesicular acetylcholine transporter 0.1167 0.5872 1
Plasmodium falciparum transporter, putative 0.0086 0.0149 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0149 0.0003
Echinococcus granulosus serotonin transporter 0.0506 0.2374 0.4043
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0086 0.0149 0.0149
Trypanosoma brucei C-8 sterol isomerase, putative 0.1947 1 1
Leishmania major C-8 sterol isomerase-like protein 0.1947 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0506 0.2374 0.2261
Loa Loa (eye worm) hypothetical protein 0.0086 0.0149 0.0003
Loa Loa (eye worm) hypothetical protein 0.0506 0.2374 0.2261
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0086 0.0149 0.0254
Loa Loa (eye worm) prolyl oligopeptidase 0.0172 0.0604 0.0465
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0086 0.0149 0.0254
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0086 0.0149 0.0003
Treponema pallidum sodium- and chloride- dependent transporter 0.0506 0.2374 0.5
Loa Loa (eye worm) serotonin transporter b 0.0506 0.2374 0.2261
Loa Loa (eye worm) hypothetical protein 0.0086 0.0149 0.0003
Echinococcus multilocularis serotonin transporter 0.0506 0.2374 0.4043
Plasmodium vivax amine transporter, putative 0.0086 0.0149 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0086 0.0149 0.0149
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0506 0.2374 0.2374
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0172 0.0604 0.1029
Brugia malayi hypothetical protein 0.0086 0.0149 0.0149
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0086 0.0149 0.0254
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0086 0.0149 0.0254
Toxoplasma gondii hypothetical protein 0.0086 0.0149 1
Schistosoma mansoni calcium-activated potassium channel 0.019 0.0699 0.1191
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0086 0.0149 0.0254
Echinococcus granulosus vesicular acetylcholine transporter 0.1167 0.5872 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0086 0.0149 0.0254
Loa Loa (eye worm) hypothetical protein 0.0086 0.0149 0.0003
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0086 0.0149 0.0254
Loa Loa (eye worm) hypothetical protein 0.0506 0.2374 0.2261
Loa Loa (eye worm) hypothetical protein 0.0086 0.0149 0.0003
Schistosoma mansoni sodium/chloride dependent transporter 0.0086 0.0149 0.0254
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0.0149 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0086 0.0149 0.0254
Onchocerca volvulus 0.0506 0.2374 0.3888
Echinococcus multilocularis sodium and chloride dependent glycine 0.0086 0.0149 0.0254
Schistosoma mansoni sodium/chloride dependent transporter 0.0506 0.2374 0.4043
Toxoplasma gondii hypothetical protein 0.0086 0.0149 1
Loa Loa (eye worm) hypothetical protein 0.0506 0.2374 0.2261
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0506 0.2374 0.4043
Echinococcus granulosus small conductance calcium activated potassium 0.019 0.0699 0.1191
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0.0149 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0149 0.0003
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0086 0.0149 0.0003
Schistosoma mansoni hypothetical protein 0.019 0.0699 0.1191
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0086 0.0149 0.0254
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1167 0.5872 0.581
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0086 0.0149 0.0149
Brugia malayi vesicular acetylcholine transporter unc-17 0.1167 0.5872 0.5872
Schistosoma mansoni sodium/chloride dependent transporter 0.0086 0.0149 0.0254
Schistosoma mansoni calcium-activated potassium channel 0.0181 0.065 0.1108
Loa Loa (eye worm) hypothetical protein 0.019 0.0699 0.0561
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1167 0.5872 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0086 0.0149 0.0254
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0.0149 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0086 0.0149 0.0254
Plasmodium falciparum amino acid transporter, putative 0.0086 0.0149 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0172 0.0604 0.1029
Plasmodium vivax hypothetical protein, conserved 0.0086 0.0149 0.5
Loa Loa (eye worm) hypothetical protein 0.0995 0.4962 0.4887
Schistosoma mansoni sodium-dependent amino acid transporter 0.0086 0.0149 0.0254
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0086 0.0149 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0086 0.0149 0.0254
Brugia malayi prolyl oligopeptidase family protein 0.0172 0.0604 0.0604
Loa Loa (eye worm) hypothetical protein 0.0086 0.0149 0.0003

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 16 nM Inhibition of after hyperpolarization (AHP) of cultured rat sympathetic neurons as SKCa channel blocking activity ChEMBL. 15261276
IC50 (functional) = 16 nM Inhibition of after hyperpolarization (AHP) of cultured rat sympathetic neurons as SKCa channel blocking activity ChEMBL. 15261276

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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