TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.495 | Formula: C20H15N5O3S2
H donors: 1 H acceptors: 5 LogP: 3.03 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(ccc1Oc1ccccc1c1ccnn1C)S(=O)(=O)Nc1nccs1
InChi: 1S/C20H15N5O3S2/c1-25-17(8-9-23-25)16-4-2-3-5-19(16)28-18-7-6-15(12-14(18)13-21)30(26,27)24-20-22-10-11-29-20/h2-12H,1H3,(H,22,24)
InChiKey: MKSKJVIBSRUWSZ-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 V, alpha subunit	Starlite/ChEMBL	References
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
Echinococcus granulosus	sodium channel protein	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
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	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
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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0084	0.0175	1
Echinococcus granulosus	geminin	0.0182	0.0453	0.0749
Schistosoma mansoni	peptidase Clp (S14 family)	0.0084	0.0175	0.0293
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.0668	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0006	0.001
Echinococcus multilocularis	sodium channel protein	0.0091	0.0195	0.0316
Schistosoma mansoni	vesicular acetylcholine transporter	0.2124	0.5979	1
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.2124	0.5979	1
Echinococcus granulosus	dna polymerase eta	0.005	0.0079	0.0122
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0035	0.0037	0.1111
Echinococcus multilocularis	dna polymerase eta	0.005	0.0079	0.0122
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.0206	0.0335
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0055	0.0093	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.0668	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0175	0.5
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0257	0.0668	0.0668
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0175	0.5
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0091	0.0195	0.0316
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.0206	0.0344
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0055	0.0093	0.5
Brugia malayi	Probable ClpP-like protease	0.0084	0.0175	0.0163
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.0206	0.0335
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.2124	0.5979	0.5979
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.0206	0.0335
Brugia malayi	vesicular acetylcholine transporter unc-17	0.2124	0.5979	0.5974
Trichomonas vaginalis	glucosylceramidase, putative	0.0178	0.0442	0.1027
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0091	0.0195	0.0159
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.0047	0.0068
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0257	0.0668	0.0656
Echinococcus granulosus	sodium channel protein	0.0091	0.0195	0.0316
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0175	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.0668	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.005	0.0079	0.0042
Echinococcus granulosus	vesicular acetylcholine transporter	0.2124	0.5979	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0175	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0079	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0054	0.0054
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.0668	1
Schistosoma mansoni	DNA polymerase eta	0.005	0.0079	0.0132
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.0668	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.0206	0.0344
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.0206	0.0335
Brugia malayi	Bromodomain containing protein	0.008	0.0166	0.0153
Echinococcus multilocularis	vesicular acetylcholine transporter	0.2124	0.5979	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0064	0.0119	0.019
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.0206	0.0344
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0084	0.0175	1
Schistosoma mansoni	bromodomain containing protein	0.0068	0.013	0.0217
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0055	0.0093	0.0146
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.0668	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0153	0.0153
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0175	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.0047	0.0068
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0055	0.0093	0.4744
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0175	0.5
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0084	0.0175	0.0284
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0064	0.0119	0.019
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0067	0.0067
Echinococcus granulosus	peptidase Clp S14 family	0.0055	0.0093	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0061	0.0061
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0084	0.0175	0.0284
Echinococcus multilocularis	geminin	0.0182	0.0453	0.0749
Trichomonas vaginalis	glucosylceramidase, putative	0.0178	0.0442	0.1027
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0175	0.5
Loa Loa (eye worm)	hypothetical protein	0.1808	0.508	0.508
Brugia malayi	Bromodomain containing protein	0.0041	0.0054	0.0041
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0084	0.0175	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0175	0.0175
Brugia malayi	ImpB/MucB/SamB family protein	0.005	0.0079	0.0066
Leishmania major	DNA polymerase eta, putative	0.005	0.0079	0.0042
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.0206	0.0193
Schistosoma mansoni	hypothetical protein	0.0182	0.0453	0.0758
Schistosoma mansoni	hypothetical protein	0.0182	0.0453	0.0758
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0084	0.0175	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.0206	0.0206

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.1549	Inhibition of NaV1.7 ion channel (unknown origin)	ChEMBL.	23177785
IC50 (binding)	= 28 nM	Inhibition of human Nav1.7	ChEMBL.	25176194
IC50 (binding)	= 28 nM	Inhibition of human NaV1.7 channel expressed in HEK293 cells by patch clamp electrophysiology assay	ChEMBL.	25927480
IC50 (binding)	> 10 uM	Inhibition of human Nav1.5	ChEMBL.	25176194

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: CHEMBL2324000

Bibliographic References

3 literature references were 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 1727639