Detailed information for compound 1806013

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.376 | Formula: C22H16F3N3O3
  • H donors: 0 H acceptors: 3 LogP: 2.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(n1)C1(CO2)c2ccccc2N(C1=O)Cc1ncccc1C(F)(F)F
  • InChi: 1S/C22H16F3N3O3/c1-30-18-9-8-17-19(27-18)21(12-31-17)14-5-2-3-7-16(14)28(20(21)29)11-15-13(22(23,24)25)6-4-10-26-15/h2-10H,11-12H2,1H3
  • InChiKey: CSZZBZZJRFCGLZ-UHFFFAOYSA-N  


Substructure search Similarity search

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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana calcium channel protein, putative,ion transporter, putative 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
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 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
Leishmania braziliensis 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
Echinococcus granulosus 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
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
Echinococcus granulosus sodium channel protein 0.0053 0.0291 0.0291
Loa Loa (eye worm) hypothetical protein 0.0789 1 0.5
Schistosoma mansoni sphingosine kinase A B 0.0789 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0789 1 0.5
Mycobacterium tuberculosis Conserved protein 0.0789 1 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0789 1 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.0789 1 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0053 0.0291 0.0291
Echinococcus multilocularis sphingosine kinase 1 0.0789 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0053 0.0291 0.5
Echinococcus multilocularis sodium channel protein 0.0053 0.0291 0.0291

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 0.25 uM Inhibition of Homo sapiens (human) NaV1.7 expressed in HEK293 cells assessed as decrease in [14C]guanidinium influx after 2 hr by liquid scintillation counting analysis ChEMBL. No reference
Inhibition (ADMET) = 49 % Inhibition of Homo sapiens (human) recombinant CYP3A4 at 10 uM by fluorogenic assay ChEMBL. No reference

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

No literature references available for this target.

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