TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 465.912 | Formula: C22H16ClN5O3S
H donors: 1 H acceptors: 5 LogP: 3.56 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(ccc1Oc1ccc(cc1c1ccnn1C)Cl)S(=O)(=O)Nc1ccccn1
InChi: 1S/C22H16ClN5O3S/c1-28-19(9-11-26-28)18-13-16(23)5-7-21(18)31-20-8-6-17(12-15(20)14-24)32(29,30)27-22-4-2-3-10-25-22/h2-13H,1H3,(H,25,27)
InChiKey: QNCVYRPEZGNWJE-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 donovani	calcium channel protein, 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
Echinococcus granulosus	sodium channel protein	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
Echinococcus multilocularis	sodium channel protein	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	protein kinase domain containing protein	0.0127	0.1448	1
Loa Loa (eye worm)	hypothetical protein	0.0295	0.4414	0.4414
Echinococcus multilocularis	roundabout 2	0.0046	0.0042	0.0021
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0045	0.0022	0.5
Onchocerca volvulus	Tyrosine kinase homolog	0.0172	0.2253	0.0852
Loa Loa (eye worm)	hypothetical protein	0.0221	0.3111	0.3111
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0042	0.0042
Schistosoma mansoni	plexin	0.0517	0.8298	1
Loa Loa (eye worm)	hypothetical protein	0.0221	0.3111	0.3111
Echinococcus multilocularis	hypothetical protein	0.0221	0.3111	0.3095
Brugia malayi	hypothetical protein	0.0221	0.3111	0.2406
Loa Loa (eye worm)	sema domain-containing protein	0.0221	0.3111	0.3111
Loa Loa (eye worm)	sema domain-containing protein	0.0221	0.3111	0.3111
Loa Loa (eye worm)	hypothetical protein	0.0221	0.3111	0.3111
Trichomonas vaginalis	conserved hypothetical protein	0.0097	0.0928	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0042	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0928	0.0928
Entamoeba histolytica	tyrosin kinase, putative	0.0127	0.1448	1
Trichomonas vaginalis	conserved hypothetical protein	0.0097	0.0928	0.5
Onchocerca volvulus		0.0517	0.8298	1
Brugia malayi	hypothetical protein	0.0221	0.3111	0.2406
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0097	0.0928	0.5
Schistosoma mansoni	semaphorin 5-related	0.0221	0.3111	0.3749
Echinococcus multilocularis	transcription factor collier	0.0097	0.0928	0.0908
Echinococcus granulosus	roundabout 2	0.0046	0.0042	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0928	0.0928
Schistosoma mansoni	hypothetical protein	0.0097	0.0928	0.1118
Echinococcus granulosus	exocyst complex component 2	0.0097	0.0928	0.0928
Schistosoma mansoni	hypothetical protein	0.0295	0.4414	0.5319
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0591	0.9601	0.9601
Loa Loa (eye worm)	hypothetical protein	0.0221	0.3111	0.3111
Schistosoma mansoni	hypothetical protein	0.0221	0.3111	0.3749
Echinococcus granulosus	semaphorin 1A	0.0221	0.3111	0.3111
Trichomonas vaginalis	conserved hypothetical protein	0.0097	0.0928	0.5
Echinococcus multilocularis	exocyst complex component 2	0.0097	0.0928	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0928	0.0928
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0045	0.0022	0.0022
Echinococcus multilocularis	semaphorin 5B	0.0221	0.3111	0.3095
Trichomonas vaginalis	conserved hypothetical protein	0.0097	0.0928	0.5
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0097	0.0928	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0097	0.0928	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0097	0.0928	0.5
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0097	0.0928	0.5
Echinococcus granulosus	sodium channel protein	0.0045	0.0022	0.0022
Brugia malayi	Plexin repeat family protein	0.0517	0.8298	0.8124
Onchocerca volvulus		0.0221	0.3111	0.215
Schistosoma mansoni	plexin	0.0295	0.4414	0.5319
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0097	0.0928	0.5
Echinococcus granulosus	semaphorin 5B	0.0221	0.3111	0.3111
Loa Loa (eye worm)	hypothetical protein	0.0221	0.3111	0.3111
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0214	0.2984	0.2984
Loa Loa (eye worm)	hypothetical protein	0.0221	0.3111	0.3111
Loa Loa (eye worm)	hypothetical protein	0.0517	0.8298	0.8298
Echinococcus granulosus	transcription factor collier	0.0097	0.0928	0.0928
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0214	0.2984	0.2266
Trichomonas vaginalis	conserved hypothetical protein	0.0097	0.0928	0.5
Brugia malayi	Sema domain containing protein	0.0221	0.3111	0.2406
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0928	0.0928
Schistosoma mansoni	fibrocystin l	0.0097	0.0928	0.1118
Schistosoma mansoni	hypothetical protein	0.0097	0.0928	0.1118
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0097	0.0928	0.5
Brugia malayi	Sema domain containing protein	0.0221	0.3111	0.2406
Schistosoma mansoni	hypothetical protein	0.0221	0.3111	0.3749

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.8861	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

ChEMBL: CHEMBL2326432

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.

Detailed information for compound 1724513