Detailed information for compound 1633570

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.506 | Formula: C22H22FN5OS
  • H donors: 0 H acceptors: 3 LogP: 3.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)Cn1ccc2c1ncnc2OC1CCN(CC1)Cc1cscn1
  • InChi: 1S/C22H22FN5OS/c23-17-3-1-2-16(10-17)11-28-9-6-20-21(28)24-14-25-22(20)29-19-4-7-27(8-5-19)12-18-13-30-15-26-18/h1-3,6,9-10,13-15,19H,4-5,7-8,11-12H2
  • InChiKey: YFYKNWMQDGMNCV-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
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858

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
Brugia malayi hypothetical protein 0.0113 0.0427 0.0393
Loa Loa (eye worm) hypothetical protein 0.0113 0.0427 0.0427
Onchocerca volvulus 0.0113 0.0427 0.0219
Schistosoma mansoni follistatin 0.0077 0.0212 0.415
Loa Loa (eye worm) hypothetical protein 0.0077 0.0212 0.0212
Echinococcus granulosus sodium channel protein 0.0048 0.004 0.0117
Onchocerca volvulus 0.0113 0.0427 0.0219
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0077 0.0212 0.0178
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0 0.5
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0077 0.0212 0.0178
Loa Loa (eye worm) agrin synaptic family protein 0.0077 0.0212 0.0212
Echinococcus multilocularis expressed protein 0.0077 0.0212 0.4518
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0113 0.0427 0.0427
Loa Loa (eye worm) hypothetical protein 0.0113 0.0427 0.0427
Trypanosoma cruzi MFS transporter, putative 0.0113 0.0427 0.5
Echinococcus multilocularis sodium channel protein 0.0048 0.004 0.0117
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0048 0.004 0.5
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0113 0.0427 1
Echinococcus multilocularis follistatin 0.0077 0.0212 0.4518
Brugia malayi sodium-independent organic anion transporter family protein 0.0113 0.0427 0.0393
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0113 0.0427 1
Schistosoma mansoni organic anion transporter 0.0113 0.0427 1
Onchocerca volvulus Putative organic anion transporter 0.0113 0.0427 0.0219
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0077 0.0212 0.0178
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0048 0.004 0.0117
Loa Loa (eye worm) hypothetical protein 0.0113 0.0427 0.0427
Loa Loa (eye worm) hypothetical protein 0.0113 0.0427 0.0427
Loa Loa (eye worm) hypothetical protein 0.0113 0.0427 0.0427
Brugia malayi hypothetical protein 0.0113 0.0427 0.0393
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0 0.5
Onchocerca volvulus Putative organic anion transporter 0.1706 1 1
Onchocerca volvulus 0.0113 0.0427 0.0219
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0113 0.0427 1
Schistosoma mansoni organic anion transporter 0.0113 0.0427 1
Brugia malayi secreted modular calcium-binding protein 1 0.0077 0.0212 0.0178
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0077 0.0212 0.0212
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0047 0.0035 0.0035
Brugia malayi sodium-independent organic anion transporter family protein 0.0113 0.0427 0.0393
Onchocerca volvulus 0.0113 0.0427 0.0219
Toxoplasma gondii transporter, major facilitator family protein 0.0113 0.0427 1
Onchocerca volvulus Putative organic anion transporter 0.0113 0.0427 0.0219
Schistosoma mansoni agrin 0.0077 0.0212 0.415
Echinococcus granulosus follistatin 0.0077 0.0212 0.4518
Echinococcus multilocularis agrin 0.0077 0.0212 0.4518
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0077 0.0212 0.0178
Loa Loa (eye worm) hypothetical protein 0.1706 1 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0427 0.0427
Echinococcus granulosus agrin 0.0077 0.0212 0.4518
Onchocerca volvulus 0.0113 0.0427 0.0219
Loa Loa (eye worm) hypothetical protein 0.0077 0.0212 0.0212
Brugia malayi SPARC precursor 0.0077 0.0212 0.0178
Brugia malayi sodium-independent organic anion transporter family protein 0.0113 0.0427 0.0393
Echinococcus granulosus Solute carrier organic anion transporter family 0.0113 0.0427 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0077 0.0212 0.0212

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.12 uM Antagonist activity at human NaV1.7 channel by patchXpress assay ChEMBL. 22318156
Ki (binding) = 1.1 uM Displacement of dofetilide from human ERG ChEMBL. 22318156

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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