Detailed information for compound 425314

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 677.837 | Formula: C42H43N7O2
  • H donors: 4 H acceptors: 3 LogP: 8.76 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: C(CNc1ccnc2c1cccc2)CNc1cc(OCCCNc2ccnc3c2cccc3)cc(c1)OCCCNc1ccnc2c1cccc2
  • InChi: 1S/C42H43N7O2/c1-4-13-37-34(10-1)40(16-23-47-37)44-20-7-19-43-31-28-32(50-26-8-21-45-41-17-24-48-38-14-5-2-11-35(38)41)30-33(29-31)51-27-9-22-46-42-18-25-49-39-15-6-3-12-36(39)42/h1-6,10-18,23-25,28-30,43H,7-9,19-22,26-27H2,(H,44,47)(H,45,48)(H,46,49)
  • InChiKey: LMDBEORWUFCLSK-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 Small conductance calcium-activated potassium channel protein 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04942 potassium intermediate/small conductance calcium-activated channel,, putative Get druggable targets OG5_130097 All targets in OG5_130097
Echinococcus multilocularis small conductance calcium activated potassium Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma mansoni calcium-activated potassium channel Get druggable targets OG5_130097 All targets in OG5_130097
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130097 All targets in OG5_130097
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum Small conductance calcium-activated potassium channel protein, putative Get druggable targets OG5_130097 All targets in OG5_130097
Echinococcus granulosus small conductance calcium activated potassium Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum Small conductance calcium-activated potassium channel protein, putative Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum IPR011996,SK channel region,domain-containing Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum expressed protein Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum ko:K01047 phospholipase A2 [EC3.1.1.4], putative Get druggable targets OG5_130097 All targets in OG5_130097

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
Leishmania major hypothetical protein, conserved 0.007 0 0.5
Echinococcus granulosus solute carrier family 5 0.0344 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.007 0 0.5
Schistosoma mansoni hypothetical protein 0.021 0.5101 0.5101
Echinococcus multilocularis high affinity choline transporter 1 0.0088 0.0636 0.0636
Schistosoma mansoni calcium-activated potassium channel 0.021 0.5101 0.5101
Loa Loa (eye worm) hypothetical protein 0.021 0.5101 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0636 0.1247
Echinococcus granulosus high affinity choline transporter 1 0.0088 0.0636 0.0636
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0344 1 1
Echinococcus multilocularis solute carrier family 5 0.0344 1 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0088 0.0636 1
Schistosoma mansoni high-affinity choline transporter 0.0088 0.0636 0.0636
Echinococcus granulosus small conductance calcium activated potassium 0.021 0.5101 0.5101
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0088 0.0636 0.0636
Schistosoma mansoni inositol transporter 0.0344 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0636 0.1247
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0088 0.0636 0.0636
Echinococcus granulosus sodium:glucose cotransporter 2 0.0344 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0037 0.0073
Echinococcus granulosus sodium:myo inositol cotransporter 0.0344 1 1
Schistosoma mansoni sodium/solute symporter 0.0088 0.0636 0.0636
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0344 1 1
Onchocerca volvulus 0.0088 0.0636 1
Schistosoma mansoni calcium-activated potassium channel 0.0136 0.2379 0.2379
Echinococcus multilocularis small conductance calcium activated potassium 0.021 0.5101 0.5101
Plasmodium vivax cysteine repeat modular protein 1, putative 0.007 0 0.5
Brugia malayi GH02984p 0.0088 0.0636 1
Plasmodium falciparum cysteine repeat modular protein 1 0.007 0 0.5
Schistosoma mansoni inositol transporter 0.0344 1 1
Brugia malayi Sodium:solute symporter family protein 0.0088 0.0636 1

Activities

Activity type Activity value Assay description Source Reference
EMR (binding) = 0.26 Ratio of concentration drug to dequalinium to cause 50% inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons ChEMBL. 17560109
EMR (binding) = 0.26 Ratio of concentration drug to dequalinium to cause 50% inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons ChEMBL. 17560109
IC50 (binding) = 0.22 uM Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons ChEMBL. 17560109
IC50 (binding) = 0.22 uM Inhibition of SKca channel-mediated after-hypepolarization in rat sympathetic neurons ChEMBL. 17560109

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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