Detailed information for compound 1725510

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.483 | Formula: C21H13F4N5O3S2
  • H donors: 1 H acceptors: 5 LogP: 4.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cc(ccc1Oc1ccc(cc1F)c1cc(nn1C)C(F)(F)F)S(=O)(=O)Nc1nccs1
  • InChi: 1S/C21H13F4N5O3S2/c1-30-16(10-19(28-30)21(23,24)25)12-2-4-18(15(22)9-12)33-17-5-3-14(8-13(17)11-26)35(31,32)29-20-27-6-7-34-20/h2-10H,1H3,(H,27,29)
  • InChiKey: NWXVVPWSHSYXAC-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major 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 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
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
Echinococcus granulosus 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

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 0.0331 0.1969 0.1958
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0153 0.0601 0.0789
Brugia malayi Latrophilin receptor protein 2 0.0153 0.0601 0.0588
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0153 0.0601 0.0588
Echinococcus multilocularis neuropeptide receptor 0.0813 0.5674 0.7609
Schistosoma mansoni hypothetical protein 0.0153 0.0601 0.1037
Mycobacterium leprae 3-dehydroquinate dehydratase AroD (AroQ) (3-dehydroquinase) (Type II DHQase) 0.1157 0.832 0.5
Echinococcus granulosus neuropeptide receptor 0.0813 0.5674 0.7609
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.1157 0.832 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.0601 0.0588
Schistosoma mansoni hypothetical protein 0.0153 0.0601 0.1037
Echinococcus granulosus GPCR family 2 0.0153 0.0601 0.0789
Echinococcus multilocularis G protein coupled receptor 139 0.0813 0.5674 0.7609
Trichomonas vaginalis rotamase, putative 0.0077 0.0014 1
Schistosoma mansoni hypothetical protein 0.0153 0.0601 0.1037
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0484 0.3148 0.3138
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.0014 1
Echinococcus multilocularis GPCR, family 2 0.0153 0.0601 0.0789
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.1044 0.7453 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0153 0.0601 0.0789
Loa Loa (eye worm) latrophilin receptor protein 2 0.0153 0.0601 0.0588
Brugia malayi latrophilin 2 splice variant baaae 0.0331 0.1969 0.1958
Schistosoma mansoni hypothetical protein 0.0153 0.0601 0.1037
Schistosoma mansoni neuropeptide receptor 0.0813 0.5674 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0484 0.3148 0.3138
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.1044 0.7453 1
Schistosoma mansoni hypothetical protein 0.0331 0.1969 0.3453
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.1157 0.832 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.6021 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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