Detailed information for compound 923615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.344 | Formula: C23H22BrN3O2
  • H donors: 1 H acceptors: 1 LogP: 4.08 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)NC1(c3n2ccc3)CCN(CC1)C(=O)c1ccccc1Br
  • InChi: 1S/C23H22BrN3O2/c1-29-16-8-9-20-19(15-16)25-23(21-7-4-12-27(20)21)10-13-26(14-11-23)22(28)17-5-2-3-6-18(17)24/h2-9,12,15,25H,10-11,13-14H2,1H3
  • InChiKey: DYAKEYAYGSFEFE-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 sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL References
Homo sapiens sodium channel, voltage-gated, type V, alpha subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
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 major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
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

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
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0048 0.0365 0.0405
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Brugia malayi hypothetical protein 0.0241 0.9014 1
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.9014 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0091 0.2276 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0091 0.2276 1
Giardia lamblia NADPH oxidoreductase, putative 0.0263 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0197 0.7055 0.6669
Entamoeba histolytica hypothetical protein 0.0066 0.1159 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0263 1 1
Brugia malayi hypothetical protein 0.0098 0.2592 0.1307
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0263 1 1
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0066 0.1159 0.5
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0066 0.1159 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Echinococcus multilocularis sodium channel protein 0.0091 0.2276 1
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.2592 0.2875
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0263 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Onchocerca volvulus 0.0241 0.9014 1
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Schistosoma mansoni jumonji domain containing protein 0.006 0.0925 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.2592 0.2875
Trichomonas vaginalis conserved hypothetical protein 0.0263 1 1
Giardia lamblia NADPH oxidoreductase, putative 0.0263 1 0.5
Echinococcus granulosus sodium channel protein 0.0091 0.2276 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 414 nM Inhibition of human Nav1.7 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay ChEMBL. 25113934
IC50 (ADMET) = 7601 nM Inhibition of human Nav1.5 channel expressed in HEK293 cells assessed as membrane potential after 60 mins by FLIPR assay ChEMBL. 25113934

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.