Detailed information for compound 1725661

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 565.563 | Formula: C24H19F4N5O3S2
  • H donors: 1 H acceptors: 5 LogP: 5.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cc(ccc1Oc1ccc(cc1)c1cc(nn1C(C)(C)C)C(F)(F)F)S(=O)(=O)Nc1ncc(s1)F
  • InChi: 1S/C24H19F4N5O3S2/c1-23(2,3)33-18(11-20(31-33)24(26,27)28)14-4-6-16(7-5-14)36-19-9-8-17(10-15(19)12-29)38(34,35)32-22-30-13-21(25)37-22/h4-11,13H,1-3H3,(H,30,32)
  • InChiKey: YGIJRJYXVJWSIW-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
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 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 mexicana 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
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 lipid A export ATP-binding/permease protein msba, putative 0.0033 0.445 1
Plasmodium falciparum multidrug resistance protein 1 0.0033 0.445 0.5
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0033 0.445 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.445 1
Entamoeba histolytica P-glycoprotein-2 0.0033 0.445 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0033 0.445 0.445
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0033 0.445 1
Trichomonas vaginalis taga, putative 0.0033 0.445 1
Onchocerca volvulus 0.0033 0.445 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0033 0.445 0.445
Echinococcus granulosus multidrug resistance protein 1 0.0033 0.445 0.445
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.445 1
Echinococcus granulosus multidrug resistance protein 1 0.0033 0.445 0.445
Entamoeba histolytica P-glycoprotein-1 0.0033 0.445 0.5
Trichomonas vaginalis ABC transporter, putative 0.0033 0.445 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0033 0.445 1
Trichomonas vaginalis ABC transporter, putative 0.0033 0.445 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0033 0.445 1
Schistosoma mansoni multidrug resistance protein 0.0033 0.445 0.5
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0033 0.4289 0.4289
Trichomonas vaginalis ABC transporter, putative 0.0033 0.445 1
Brugia malayi multidrug resistance protein 3 0.0033 0.445 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.445 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0033 0.445 0.5
Schistosoma mansoni smdr2 0.0033 0.445 0.5
Trichomonas vaginalis abcb9, putative 0.0033 0.445 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.445 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0033 0.445 0.445
Echinococcus multilocularis multidrug resistance protein 1 0.0033 0.445 0.445
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.445 1
Entamoeba histolytica P-glyco protein 6, putative 0.0033 0.445 0.5
Brugia malayi ABC transporter family protein 0.0033 0.445 0.5
Entamoeba histolytica P-glycoprotein 5, putative 0.0033 0.445 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0033 0.445 0.445
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0033 0.445 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0033 0.445 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0033 0.445 1
Echinococcus multilocularis multidrug resistance protein 1 0.0033 0.445 0.445
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.445 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0033 0.445 0.445
Trichomonas vaginalis abcb9, putative 0.0033 0.445 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0033 0.4289 0.4289
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.445 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.445 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0033 0.445 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.445 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.445 1
Entamoeba histolytica P-glycoprotein-2 0.0033 0.445 0.5
Entamoeba histolytica P-glycoprotein-5 0.0033 0.445 0.5
Trichomonas vaginalis abcb9, putative 0.0033 0.445 1
Schistosoma mansoni multidrug resistance protein 0.0033 0.445 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.445 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0033 0.445 0.445
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.445 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0033 0.445 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.445 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0033 0.445 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.445 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0033 0.445 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.445 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0033 0.445 0.445
Trichomonas vaginalis ABC transporter, putative 0.0033 0.445 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0033 0.445 0.445
Entamoeba histolytica P-glycoprotein-2, putative 0.0033 0.445 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0033 0.445 0.445
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.445 1
Schistosoma mansoni multidrug resistance protein 0.0033 0.445 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0033 0.445 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0033 0.445 0.445
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0033 0.445 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.9208 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.

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