Detailed information for compound 1728273

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 503.477 | Formula: C21H12F3N5O3S2
  • H donors: 1 H acceptors: 6 LogP: 4.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cc(ccc1Oc1ccc(cc1c1ccncc1)C(F)(F)F)S(=O)(=O)Nc1ncns1
  • InChi: 1S/C21H12F3N5O3S2/c22-21(23,24)15-1-3-19(17(10-15)13-5-7-26-8-6-13)32-18-4-2-16(9-14(18)11-25)34(30,31)29-20-27-12-28-33-20/h1-10,12H,(H,27,28,29)
  • InChiKey: NBVRFUSUMNIVMI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 granulosus sodium channel protein 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 donovani calcium channel protein, 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 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
Leishmania major calcium channel protein, putative,ion transporter, putative 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
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 0.0014 0.0027 0.0042
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0023 0.0156 0.0961
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0031 0.0285 0.0258
Schistosoma mansoni lysyl-tRNA synthetase 0.0023 0.0156 0.0129
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Loa Loa (eye worm) hypothetical protein 0.0033 0.0312 0.0481
Trypanosoma cruzi hexose transporter, putative 0.0032 0.0291 0.0905
Plasmodium vivax hexose transporter 0.0102 0.1364 0.2094
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0031 0.0285 0.0439
Toxoplasma gondii cell-cycle-associated protein kinase MAPK, putative 0.0165 0.2322 0.5495
Trichomonas vaginalis prolyl-tRNA synthetase, putative 0.0031 0.0275 0.1855
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0031 0.0275 0.0384
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0102 0.1364 0.1341
Schistosoma mansoni protein kinase 0.0031 0.0285 0.0258
Trypanosoma brucei glucose transporter, putative 0.0032 0.0291 0.0905
Trypanosoma brucei glucose transporter, putative 0.0032 0.0291 0.0905
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Entamoeba histolytica prolyl-tRNA synthetase, putative 0.0031 0.0275 0.2184
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0206 0.2941 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0285 0.0439
Schistosoma mansoni protein kinase 0.0031 0.0285 0.0258
Trypanosoma cruzi hexose transporter 0.0032 0.0291 0.0905
Schistosoma mansoni hypothetical protein 0.0015 0.0041 0.0014
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0545 0.0802
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0031 0.0285 0.0439
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Echinococcus multilocularis glutamyl tRNA synthetase cytoplasmic 0.0031 0.0275 0.0249
Plasmodium falciparum mitogen-activated protein kinase 2 0.0165 0.2322 0.3595
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0031 0.0285 0.0258
Echinococcus multilocularis calcium dependent protein kinase 0.0029 0.0255 0.0229
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0206 0.2941 1
Mycobacterium tuberculosis Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) 0.0019 0.0103 1
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0031 0.0285 0.0404
Plasmodium falciparum calcium-dependent protein kinase 5 0.0031 0.0285 0.0404
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0031 0.0285 0.0258
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0036 0.0352 0.1117
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0041 0.0064
Leishmania major glucose transporter, lmgt3 0.0032 0.0291 0.0905
Plasmodium vivax lysine--tRNA ligase, putative 0.0023 0.0156 0.0201
Schistosoma mansoni glucose transport protein 0.0102 0.1364 0.1341
Leishmania major lysyl-tRNA synthetase, putative 0.0023 0.0156 0.0441
Echinococcus granulosus lysyl tRNA synthetase 0.0023 0.0156 0.0129
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0031 0.0275 0.0249
Loa Loa (eye worm) hypothetical protein 0.0048 0.0545 0.084
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0031 0.0285 0.0258
Giardia lamblia Lysyl-tRNA synthetase 0.0023 0.0156 0.5182
Trypanosoma cruzi hexose transporter, putative 0.0032 0.0291 0.0905
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0545 0.0802
Leishmania major glucose transporter/membrane transporter D2, putative 0.0032 0.0291 0.0905
Brugia malayi Bifunctional aminoacyl-tRNA synthetase 0.0031 0.0275 0.0384
Brugia malayi lysyl-tRNA synthetase 0.0023 0.0156 0.0199
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0041 0.0014
Entamoeba histolytica protein kinase, putative 0.0031 0.0285 0.236
Toxoplasma gondii lysine-tRNA ligase 0.0023 0.0156 0.0308
Loa Loa (eye worm) major facilitator superfamily transporter 0.0014 0.0027 0.0042
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0036 0.0352 0.1117
Trichomonas vaginalis CAMK family protein kinase 0.0031 0.0285 0.1927
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.1364 1
Plasmodium falciparum protein kinase 7 0.0289 0.4204 0.6542
Plasmodium falciparum calcium-dependent protein kinase 2 0.0031 0.0285 0.0404
Plasmodium vivax proline--tRNA ligase, putative 0.0036 0.0352 0.051
Trypanosoma brucei glucose transporter, putative 0.0032 0.0291 0.0905
Schistosoma mansoni hypothetical protein 0.0033 0.0312 0.0285
Trypanosoma brucei glucose transporter, putative 0.0032 0.0291 0.0905
Schistosoma mansoni lysyl-tRNA synthetase 0.0023 0.0156 0.0129
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0102 0.1364 0.1341
Schistosoma mansoni protein kinase 0.0031 0.0285 0.0258
Echinococcus multilocularis lysyl tRNA synthetase 0.0023 0.0156 0.0129
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Trichomonas vaginalis sugar transporter, putative 0.0032 0.0291 0.1973
Chlamydia trachomatis lysine--tRNA ligase 0.0023 0.0156 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0312 0.0441
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0031 0.0285 0.0258
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0102 0.1364 0.1341
Plasmodium falciparum lysine--tRNA ligase 0.0023 0.0156 0.0201
Plasmodium vivax mitogen-activated protein kinase 2, putative 0.0165 0.2322 0.3595
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0036 0.0352 0.1117
Plasmodium vivax calcium-dependent protein kinase, putative 0.0031 0.0285 0.0404
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Echinococcus granulosus GPCR family 2 0.0015 0.0041 0.0014
Entamoeba histolytica hypothetical protein 0.0059 0.0703 1
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0031 0.0285 0.0884
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0023 0.0156 0.0441
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0031 0.0285 0.0617
Loa Loa (eye worm) sugar transporter 0.0014 0.0027 0.0042
Trypanosoma brucei THT1 - hexose transporter, putative 0.0032 0.0291 0.0905
Trypanosoma brucei glucose transporter, putative 0.0032 0.0291 0.0905
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0031 0.0285 0.0617
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0023 0.0156 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0031 0.0285 0.0404
Loa Loa (eye worm) sugar transporter 0.0102 0.1364 0.2104
Trypanosoma brucei THT1 - hexose transporter, putative 0.0032 0.0291 0.0905
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0031 0.0285 0.0258
Loa Loa (eye worm) hypothetical protein 0.0031 0.0275 0.0424
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0014 0.0027 0.5
Trypanosoma cruzi hexose transporter, putative 0.0032 0.0291 0.0905
Echinococcus granulosus sodium channel protein 0.0045 0.0497 0.0472
Schistosoma mansoni serine/threonine protein kinase 0.0031 0.0285 0.0258
Trypanosoma brucei glucose transporter, putative 0.0032 0.0291 0.0905
Leishmania major glucose transporter, lmgt1 0.0032 0.0291 0.0905
Loa Loa (eye worm) hypothetical protein 0.0015 0.0041 0.0064
Brugia malayi Cam kinase protein 1 0.0031 0.0285 0.0399
Echinococcus granulosus General substrate transporter 0.0088 0.1145 0.1121
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0031 0.0285 0.0258
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0031 0.0285 0.0404
Trypanosoma cruzi hexose transporter, putative 0.0017 0.0072 0.0154
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Loa Loa (eye worm) hypothetical protein 0.0023 0.0156 0.024
Mycobacterium leprae Probable prolyl tRNA synthetase ProS 0.0031 0.0275 1
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0023 0.0156 0.0441
Toxoplasma gondii protein kinase, putative 0.0289 0.4204 1
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0291 0.1973
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0291 0.1973
Trypanosoma brucei glucose transporter, putative 0.0032 0.0291 0.0905
Echinococcus granulosus glutamyl tRNA synthetase cytoplasmic 0.0031 0.0275 0.0249
Trypanosoma brucei glucose transporter 2A 0.0032 0.0291 0.0905
Trypanosoma brucei glucose transporter, putative 0.0032 0.0291 0.0905
Brugia malayi Sugar transporter family protein 0.0102 0.1364 0.2071
Trypanosoma brucei bifunctional aminoacyl-tRNA synthetase, putative 0.0036 0.0352 0.1117
Schistosoma mansoni glucose transport protein 0.0102 0.1364 0.1341
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.002 0.0113 0.0641
Schistosoma mansoni hypothetical protein 0.0015 0.0041 0.0014
Plasmodium falciparum proline--tRNA ligase 0.0036 0.0352 0.051
Trichomonas vaginalis sugar transporter, putative 0.0032 0.0291 0.1973
Trichomonas vaginalis glucose transporter, putative 0.0032 0.0291 0.1973
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0545 0.084
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0102 0.1364 0.1341
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0023 0.0156 0.3046
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0102 0.1364 0.1341
Echinococcus multilocularis sodium channel protein 0.0045 0.0497 0.0472
Trypanosoma brucei glucose transporter 1E 0.0032 0.0291 0.0905
Brugia malayi Blistered cuticle protein 3 0.0439 0.6482 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0041 0.0014
Echinococcus granulosus calcium dependent protein kinase 0.0029 0.0255 0.0229
Toxoplasma gondii prolyl-tRNA synthetase (ProRS) 0.0036 0.0352 0.0779
Leishmania major glucose transporter, lmgt2 0.0032 0.0291 0.0905
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0102 0.1364 0.1341
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0041 0.0022
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0031 0.0285 0.0258
Echinococcus multilocularis GPCR, family 2 0.0015 0.0041 0.0014
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0102 0.1364 0.1341
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0023 0.0156 1
Leishmania major ferric reductase, putative 0.0206 0.2941 1
Plasmodium falciparum hexose transporter 0.0102 0.1364 0.2094
Entamoeba histolytica protein kinase, putative 0.0031 0.0285 0.236
Schistosoma mansoni hypothetical protein 0.0015 0.0041 0.0014
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0041 0.0022
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0036 0.0352 0.1117
Toxoplasma gondii facilitative glucose transporter GT1 0.0102 0.1364 0.3201
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0031 0.0285 0.0399
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Plasmodium falciparum calcium-dependent protein kinase 4 0.0031 0.0285 0.0404
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0031 0.0275 0.0249
Mycobacterium tuberculosis Lysyl-tRNA synthetase 2 LysX 0.0019 0.0103 1
Onchocerca volvulus Dual oxidase homolog 0.0439 0.6482 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.335 0.5168
Schistosoma mansoni hypothetical protein 0.0015 0.0041 0.0014
Plasmodium falciparum protein kinase 6 0.0434 0.6411 1
Trichomonas vaginalis glucose transporter, putative 0.0032 0.0291 0.1973
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0041 0.0014
Schistosoma mansoni hypothetical protein 0.0102 0.1364 0.1341
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0031 0.0285 0.0617
Loa Loa (eye worm) hypothetical protein 0.0025 0.0188 0.0289
Plasmodium falciparum calcium-dependent protein kinase 3 0.0031 0.0285 0.0404
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0206 0.2941 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0042
Trichomonas vaginalis sugar transporter, putative 0.0032 0.0291 0.1973
Giardia lamblia Prolyl-tRNA synthetase 0.0031 0.0275 1
Plasmodium vivax CDK-related protein kinase 6, putative 0.0434 0.6411 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0045 0.0497 0.1614
Treponema pallidum hypothetical protein 0.0059 0.0703 0.5
Plasmodium falciparum calcium-dependent protein kinase 1 0.0031 0.0285 0.0404
Echinococcus multilocularis General substrate transporter 0.0088 0.1145 0.1121
Schistosoma mansoni glucose transport protein 0.0102 0.1364 0.1341
Leishmania major protein kinase, putative 0.0031 0.0285 0.0884
Loa Loa (eye worm) blistered cuticle protein 3 0.0439 0.6482 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.0497 0.0472
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0041 0.0014
Trypanosoma brucei THT1 - hexose transporter, putative 0.0032 0.0291 0.0905
Loa Loa (eye worm) hypothetical protein 0.0031 0.0275 0.0424
Loa Loa (eye worm) major facilitator superfamily transporter 0.0014 0.0027 0.0042
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0102 0.1364 0.1341

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.3979 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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