Detailed information for compound 1726037

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.527 | Formula: C23H16F5N5O3S2
  • H donors: 1 H acceptors: 5 LogP: 4.69 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: FCCCn1nc(cc1c1ccc(c(c1)F)Oc1ccc(cc1C#N)S(=O)(=O)Nc1nccs1)C(F)(F)F
  • InChi: 1S/C23H16F5N5O3S2/c24-6-1-8-33-18(12-21(31-33)23(26,27)28)14-2-4-20(17(25)11-14)36-19-5-3-16(10-15(19)13-29)38(34,35)32-22-30-7-9-37-22/h2-5,7,9-12H,1,6,8H2,(H,30,32)
  • InChiKey: SDWQWJHMZVEATC-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 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
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
Leishmania donovani calcium channel protein, 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
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
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 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
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0133 0.7346 0.6889
Echinococcus granulosus Nuclear hormone receptor HR96 0.0063 0.1469 0.1469
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0133 0.7346 0.6889
Loa Loa (eye worm) hypothetical protein 0.0133 0.7346 0.7256
Echinococcus granulosus nuclear receptor nhr 48 0.0063 0.1469 0.1469
Echinococcus multilocularis FTZ F1 alpha 0.0133 0.7346 0.7346
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0133 0.7346 0.7346
Loa Loa (eye worm) steroid hormone receptor 0.0133 0.7346 0.7256
Brugia malayi Nuclear hormone receptor-like 1 0.007 0.2099 0.0738
Echinococcus granulosus Nuclear hormone receptor HR96 0.0063 0.1469 0.1469
Loa Loa (eye worm) hypothetical protein 0.0133 0.7346 0.7256
Echinococcus multilocularis inhibitor of apoptosis protein 0.0093 0.3994 0.3994
Echinococcus granulosus FTZ F1 alpha 0.0133 0.7346 0.7346
Echinococcus multilocularis ecdysone induced protein 78C 0.0133 0.7346 0.7346
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0133 0.7346 0.7256
Brugia malayi Steroid receptor seven-up type 2 0.0133 0.7346 0.6889
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.007 0.2099 0.0777
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0063 0.1469 0.1469
Brugia malayi Nuclear hormone receptor-like 1 0.007 0.2099 0.0738
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0133 0.7346 0.7346
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0133 0.7346 0.6889
Schistosoma mansoni RAR-like nuclear receptor 0.0133 0.7346 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0133 0.7346 0.6889
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0133 0.7346 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0133 0.7346 1
Onchocerca volvulus Deterin homolog 0.0093 0.3994 0.4295
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0133 0.7346 0.6889
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0133 0.7346 0.6889
Schistosoma mansoni retinoid-x-receptor (RXR) 0.007 0.2099 0.1071
Brugia malayi hypothetical protein 0.007 0.2099 0.0738
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0133 0.7346 0.6889
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0093 0.3994 0.2959
Brugia malayi Nuclear hormone receptor-like 1 0.0133 0.7346 0.6889
Loa Loa (eye worm) hypothetical protein 0.0093 0.3994 0.3117
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0133 0.7346 0.7256
Onchocerca volvulus 0.0133 0.7346 1
Brugia malayi ecdysteroid receptor 0.0133 0.7346 0.6889
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0133 0.7346 0.7346
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0133 0.7346 0.7256
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.007 0.2099 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0133 0.7346 0.6889
Loa Loa (eye worm) hypothetical protein 0.0133 0.7346 0.7256
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0133 0.7346 0.7256
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0133 0.7346 0.7346
Echinococcus granulosus thyroid hormone receptor alpha 0.0063 0.1469 0.1469
Schistosoma mansoni thyroid hormone receptor 0.0133 0.7346 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.7346 0.7256
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0133 0.7346 0.7346
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0063 0.1469 0.1469
Schistosoma mansoni coup transcription factor 0.0133 0.7346 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0063 0.1469 0.1469
Loa Loa (eye worm) hypothetical protein 0.0093 0.3994 0.3117
Loa Loa (eye worm) hypothetical protein 0.0133 0.7346 0.7256
Brugia malayi nuclear receptor NHR-88 0.0133 0.7346 0.6889
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0093 0.3994 0.3994
Loa Loa (eye worm) hypothetical protein 0.007 0.2099 0.0777
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0063 0.1469 0.1469
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0133 0.7346 0.6889
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0133 0.7346 0.7346
Loa Loa (eye worm) hypothetical protein 0.0133 0.7346 0.7256
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0133 0.7346 0.7346
Loa Loa (eye worm) hypothetical protein 0.0133 0.7346 0.7256
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0133 0.7346 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0133 0.7346 1
Schistosoma mansoni inhibitor of apoptosis protein 0.0093 0.3994 0.4295
Onchocerca volvulus Bile acid receptor homolog 0.0133 0.7346 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0133 0.7346 0.7346
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0093 0.3994 0.4295
Schistosoma mansoni retinoic acid receptor RXR 0.0133 0.7346 1
Brugia malayi nuclear hormone receptor 0.0133 0.7346 0.6889
Brugia malayi steroid hormone receptor 0.0133 0.7346 0.6889
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0133 0.7346 0.6889
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.007 0.2099 0.2099
Schistosoma mansoni steroid hormone receptor ad4bp 0.0133 0.7346 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.007 0.2099 0.2099
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0133 0.7346 0.7256
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0093 0.3994 0.3994
Schistosoma mansoni hypothetical protein 0.0093 0.3994 0.4295
Loa Loa (eye worm) hypothetical protein 0.007 0.2099 0.0777
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0063 0.1469 0.1469
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0133 0.7346 1
Onchocerca volvulus 0.0093 0.3994 0.4295
Echinococcus granulosus ecdysone induced protein 78C 0.0133 0.7346 0.7346
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0063 0.1469 0.1469
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0093 0.3994 0.2959
Brugia malayi photoreceptor-specific nuclear receptor 0.0133 0.7346 0.6889
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0133 0.7346 0.6889
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0133 0.7346 0.7346
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0133 0.7346 0.6889
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0133 0.7346 1
Schistosoma mansoni nuclear hormone receptor 0.0133 0.7346 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0063 0.1469 0.1469
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0133 0.7346 1
Loa Loa (eye worm) hypothetical protein 0.007 0.2099 0.0777
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0133 0.7346 1
Echinococcus granulosus inhibitor of apoptosis protein 0.0093 0.3994 0.3994
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0133 0.7346 0.6889
Loa Loa (eye worm) hypothetical protein 0.0133 0.7346 0.7256
Brugia malayi nuclear receptor RXR 0.007 0.2099 0.0738
Loa Loa (eye worm) hypothetical protein 0.007 0.2099 0.0777
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0133 0.7346 0.7346
Loa Loa (eye worm) hypothetical protein 0.0147 0.8449 0.8618
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0133 0.7346 0.7256
Loa Loa (eye worm) hypothetical protein 0.007 0.2099 0.0777
Echinococcus multilocularis thyroid hormone receptor alpha 0.0133 0.7346 0.7346
Brugia malayi hypothetical protein 0.007 0.2099 0.0738
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0133 0.7346 0.7346
Schistosoma mansoni thyroid hormone receptor 0.0133 0.7346 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0063 0.1469 0.1469
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0133 0.7346 0.7346
Loa Loa (eye worm) hypothetical protein 0.016 0.9568 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0133 0.7346 0.7346
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0133 0.7346 0.7256

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.1487 Inhibition of NaV1.7 ion channel (unknown origin) ChEMBL. 23177785

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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