Detailed information for compound 1635272

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.497 | Formula: C22H21F2N5OS
  • H donors: 0 H acceptors: 3 LogP: 3.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1Cn1ccc2c1ncnc2OC1CCN(CC1)Cc1cscn1)F
  • InChi: 1S/C22H21F2N5OS/c23-19-2-1-3-20(24)18(19)11-29-9-6-17-21(29)25-13-26-22(17)30-16-4-7-28(8-5-16)10-15-12-31-14-27-15/h1-3,6,9,12-14,16H,4-5,7-8,10-11H2
  • InChiKey: KGXDTVHRHKTTQK-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 V, alpha subunit 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 multilocularis sodium channel protein 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
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 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
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
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 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
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
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

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
Loa Loa (eye worm) hypothetical protein 0.0045 0.3445 0.8141
Loa Loa (eye worm) hypothetical protein 0.0039 0.2708 0.6401
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0035 0.2193 0.2193
Echinococcus granulosus lysosomal protective protein 0.0039 0.2708 0.2708
Echinococcus granulosus potassium voltage gated channel subfamily H 0.005 0.4231 0.4231
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0039 0.2708 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0039 0.2708 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.005 0.4231 0.4231
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0094 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0039 0.2708 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.4779 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.005 0.4231 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.3055 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0094 1 1
Echinococcus multilocularis sodium channel protein 0.0094 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0039 0.2708 0.5668
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0039 0.2708 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0039 0.2708 0.5
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0035 0.2193 0.2193
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0039 0.2708 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.4779 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0039 0.2708 0.5668
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.005 0.4231 1
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0039 0.2708 0.6401
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.3055 0.5
Echinococcus multilocularis lysosomal protective protein 0.0039 0.2708 0.2708
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0039 0.2708 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0039 0.2708 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.04 uM Antagonist activity at human NaV1.5 channel by patchXpress assay ChEMBL. 22318156
IC50 (functional) = 0.16 uM Antagonist activity at human NaV1.7 channel by patchXpress assay ChEMBL. 22318156
Ki (binding) = 2.3 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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