TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 525.911 | Formula: C20H11ClF3N5O3S2
H donors: 1 H acceptors: 5 LogP: 4.57 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: N#Cc1cc(ccc1Oc1ccc(c(c1)Cl)n1ccc(n1)C(F)(F)F)S(=O)(=O)Nc1nccs1
InChi: 1S/C20H11ClF3N5O3S2/c21-15-10-13(1-3-16(15)29-7-5-18(27-29)20(22,23)24)32-17-4-2-14(9-12(17)11-25)34(30,31)28-19-26-6-8-33-19/h1-10H,(H,26,28)
InChiKey: VZHKVJPHEJXUOW-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
Echinococcus multilocularis	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0041	0.1662	0.6742
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0089	0.5221	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.003	0.0868	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1506	0.1506
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0055	0.2679	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	0.8525	0.8525
Plasmodium falciparum	cysteine repeat modular protein 1	0.003	0.0868	0.5
Entamoeba histolytica	hypothetical protein	0.0041	0.1662	0.5
Onchocerca volvulus		0.003	0.0921	0.195
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.1662	0.3184
Mycobacterium ulcerans	hydrolase	0.003	0.0886	0.5
Echinococcus multilocularis	tissue type plasminogen activator	0.003	0.0868	0.1662
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.2466	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.088	0.088
Schistosoma mansoni	hypothetical protein	0.0038	0.1506	0.6108
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0089	0.5221	1
Echinococcus granulosus	lamin dm0	0.003	0.0921	0.1764
Echinococcus multilocularis	sodium channel protein	0.0045	0.2002	0.3835
Entamoeba histolytica	hypothetical protein	0.0041	0.1662	0.5
Loa Loa (eye worm)	matrix metalloproteinase	0.0025	0.0495	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2804	0.2804
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.003	0.0886	0.5
Entamoeba histolytica	hypothetical protein	0.0041	0.1662	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.2466	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0495	0.0495
Brugia malayi	Matrixin family protein	0.006	0.3038	0.3038
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0045	0.2002	1
Onchocerca volvulus		0.003	0.0921	0.195
Toxoplasma gondii	kringle domain-containing protein	0.003	0.0868	0.5
Brugia malayi	Matrixin family protein	0.0025	0.0495	0.0495
Brugia malayi	intermediate filament protein	0.003	0.0921	0.0921
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.0868	0.5
Echinococcus multilocularis	lamin dm0	0.003	0.0921	0.1764
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0921	0.0921
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.2804	0.2804
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.2466	0.4722
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.2466	0.2466
Brugia malayi	MH2 domain containing protein	0.0135	0.8525	0.8525
Echinococcus granulosus	sodium channel protein	0.0045	0.2002	0.3835
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0921	0.0921
Brugia malayi	Kringle domain containing protein	0.003	0.0868	0.0868
Onchocerca volvulus		0.003	0.0868	0.1707
Onchocerca volvulus		0.0035	0.1245	0.3431
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.2804	0.2804
Loa Loa (eye worm)	hypothetical protein	0.003	0.0921	0.0921
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.2466	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0495	0.0495
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.1662	0.6742
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.2466	0.4722
Echinococcus granulosus	intermediate filament protein	0.003	0.0921	0.1764
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.2466	0.4722
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0495	0.0495
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0045	0.2002	0.3835
Schistosoma mansoni	intermediate filament proteins	0.003	0.0921	0.3735
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.2466	0.2466
Schistosoma mansoni	lamin	0.003	0.0921	0.3735
Schistosoma mansoni	lamin	0.003	0.0921	0.3735
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.2804	0.2804
Echinococcus granulosus	lamin	0.003	0.0921	0.1764
Brugia malayi	Hemopexin family protein	0.0035	0.1245	0.1245
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.2466	0.4722
Echinococcus multilocularis	lamin	0.003	0.0921	0.1764
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.1506	0.1506
Brugia malayi	Matrixin family protein	0.0025	0.0495	0.0495
Schistosoma mansoni	hypothetical protein	0.003	0.0868	0.352
Mycobacterium leprae	PROBABLE HYDROLASE	0.003	0.0886	0.5
Loa Loa (eye worm)	matrixin family protein	0.006	0.3038	0.3038
Echinococcus multilocularis	musashi	0.003	0.0921	0.1764
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	0.8525	0.8525
Loa Loa (eye worm)	hypothetical protein	0.003	0.0868	0.0868
Brugia malayi	Protein kinase domain containing protein	0.003	0.0868	0.0868
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0025	0.0495	0.2008
Brugia malayi	Matrixin family protein	0.0025	0.0495	0.0495
Loa Loa (eye worm)	hypothetical protein	0.003	0.0886	0.0886
Onchocerca volvulus	Matrilysin homolog	0.0055	0.2679	1
Brugia malayi	Matrixin family protein	0.0025	0.0495	0.0495
Loa Loa (eye worm)	TK/ROR protein kinase	0.003	0.0868	0.0868
Schistosoma mansoni	hypothetical protein	0.0035	0.1245	0.5047
Echinococcus granulosus	tissue type plasminogen activator	0.003	0.0868	0.1662
Entamoeba histolytica	hypothetical protein	0.0041	0.1662	0.5
Loa Loa (eye worm)	matrixin family protein	0.0055	0.2679	0.2679
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.1662	0.3184
Brugia malayi	hypothetical protein	0.0041	0.1662	0.1662
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0921	0.0921
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.003	0.0886	0.0886

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.699	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: CHEMBL2323314

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 1725269