TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.924 | Formula: C20H12ClN5O3S2
H donors: 1 H acceptors: 6 LogP: 3.21 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(ccc1Oc1ccc(cc1c1cnccn1)Cl)S(=O)(=O)Nc1nccs1
InChi: 1S/C20H12ClN5O3S2/c21-14-1-3-19(16(10-14)17-12-23-5-6-24-17)29-18-4-2-15(9-13(18)11-22)31(27,28)26-20-25-7-8-30-20/h1-10,12H,(H,25,26)
InChiKey: MQRBCUPFEBXZBQ-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
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 major	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 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 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

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
Echinococcus granulosus	PAK box P21 Rho binding	0.0101	0.0542	0.0658
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	0.0543	0.8243	1
Schistosoma mansoni	protein kinase	0.0185	0.1997	1
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0185	0.1997	1
Echinococcus granulosus	serine:threonine protein kinase PAK 4	0.0543	0.8243	1
Trichomonas vaginalis	AGC family protein kinase	0.0185	0.1997	1
Loa Loa (eye worm)	P21-Rho-binding domain-containing protein	0.0101	0.0542	0.0485
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0174	0.1818	0.1656
Trypanosoma brucei	aurora B kinase	0.0185	0.1997	0.5
Trichomonas vaginalis	STE family protein kinase	0.0174	0.1818	0.9072
Schistosoma mansoni	protein kinase	0.0174	0.1818	0.9072
Loa Loa (eye worm)	AUR protein kinase	0.0185	0.1997	0.1949
Schistosoma mansoni	tyrosine kinase	0.0101	0.0542	0.2487
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0185	0.1997	1
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0185	0.1997	0.5
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0185	0.1997	1
Entamoeba histolytica	protein kinase , putative	0.0185	0.1997	1
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0185	0.1997	0.189
Entamoeba histolytica	protein kinase, putative	0.0185	0.1997	1
Entamoeba histolytica	p21-activated kinase	0.0174	0.1818	0.8764
Trichomonas vaginalis	AGC family protein kinase	0.0185	0.1997	1
Echinococcus multilocularis	PAK box P21 Rho binding	0.0104	0.0603	0.0079
Brugia malayi	WH1 domain containing protein	0.0101	0.0542	0.0485
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	0.0174	0.1818	0.1656
Trichomonas vaginalis	AGC family protein kinase	0.0185	0.1997	1
Schistosoma mansoni	hypothetical protein	0.0101	0.0542	0.2487
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0174	0.1818	0.2205
Toxoplasma gondii	aurora kinase	0.0185	0.1997	0.5
Entamoeba histolytica	protein kinase, putative	0.0104	0.0603	0.0416
Entamoeba histolytica	protein kinase domain containing protein	0.0185	0.1997	1
Trichomonas vaginalis	STE family protein kinase	0.0174	0.1818	0.9072
Brugia malayi	serine/threonine protein kinase 6	0.0185	0.1997	0.1949
Schistosoma mansoni	hypothetical protein	0.0101	0.0542	0.2487
Schistosoma mansoni	serine/threonine protein kinase	0.0185	0.1997	1
Giardia lamblia	Aurora kinase	0.0185	0.1997	1
Echinococcus granulosus	aurora kinase A	0.0185	0.1997	0.2423
Leishmania major	protein kinase, putative	0.0185	0.1997	0.5
Loa Loa (eye worm)	hypothetical protein	0.0171	0.1757	0.1707
Brugia malayi	serine/threonine kinase 12	0.0185	0.1997	0.1949
Brugia malayi	P21-Rho-binding domain containing protein	0.0101	0.0542	0.0485
Trichomonas vaginalis	STE family protein kinase	0.0174	0.1818	0.9072
Loa Loa (eye worm)	AUR protein kinase	0.0185	0.1997	0.1949
Brugia malayi	Protein kinase domain	0.0174	0.1818	0.1768
Entamoeba histolytica	protein kinase, putative	0.0104	0.0603	0.0416
Schistosoma mansoni	protein kinase	0.0101	0.0542	0.2487
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.0542	0.2487
Schistosoma mansoni	protein kinase	0.0174	0.1818	0.9072
Echinococcus multilocularis	aurora kinase A	0.0185	0.1997	0.189
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0185	0.1997	0.5
Brugia malayi	P21-Rho-binding domain containing protein	0.0101	0.0542	0.0485
Entamoeba histolytica	protein kinase, putative	0.0185	0.1997	1
Brugia malayi	serine/threonine-protein kinase 6	0.0185	0.1997	0.1949
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0174	0.1818	0.2205
Schistosoma mansoni	protein kinase	0.0104	0.0603	0.28
Trichomonas vaginalis	AGC family protein kinase	0.0185	0.1997	1
Trichomonas vaginalis	STE family protein kinase	0.0104	0.0603	0.28
Echinococcus granulosus	neural Wiskott Aldrich syndrome protein	0.0101	0.0542	0.0658
Entamoeba histolytica	protein kinase, putative	0.0174	0.1818	0.8764
Trichomonas vaginalis	conserved hypothetical protein	0.0171	0.1757	0.8759
Schistosoma mansoni	wiskott-aldrich syndrome protein	0.0101	0.0542	0.2487
Echinococcus granulosus	3'partial\|serine:threonine protein kinase PAK 2	0.0101	0.0542	0.0658
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0174	0.1818	0.1656
Entamoeba histolytica	protein kinase, putative	0.0104	0.0603	0.0416
Loa Loa (eye worm)	AUR protein kinase	0.0185	0.1997	0.1949
Trichomonas vaginalis	STE family protein kinase	0.0174	0.1818	0.9072
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	0.0174	0.1818	0.2205
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0185	0.1997	0.2423
Schistosoma mansoni	hypothetical protein	0.0101	0.0542	0.2487
Trypanosoma cruzi	aurora B kinase, putative	0.0185	0.1997	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.0458	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: CHEMBL2322377

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 1725874