TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 529.9 | Formula: C19H11ClF3N5O4S2
H donors: 1 H acceptors: 6 LogP: 4.11 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Clc1cc(ccc1Oc1ccc(cc1c1ccnnc1)OC(F)(F)F)S(=O)(=O)Nc1nncs1
InChi: 1S/C19H11ClF3N5O4S2/c20-15-8-13(34(29,30)28-18-27-26-10-33-18)2-4-17(15)31-16-3-1-12(32-19(21,22)23)7-14(16)11-5-6-24-25-9-11/h1-10H,(H,27,28)
InChiKey: JRTIDHGWMGJBKF-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 braziliensis	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 mexicana	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

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
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0069	0.0126	0.0321
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0069	0.0126	0.0321
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0135	1
Loa Loa (eye worm)	trypsin family protein	0.0089	0.0259	0.0658
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0069	0.0126	0.0336
Loa Loa (eye worm)	MH2 domain-containing protein	0.014	0.06	0.1524
Leishmania major	cathepsin L-like protease	0.007	0.0135	0.5
Mycobacterium ulcerans	hypothetical protein	0.0089	0.0259	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0089	0.0259	0.0259
Schistosoma mansoni	hypothetical protein	0.0089	0.0259	0.0259
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0089	0.0259	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0126	0.0321
Onchocerca volvulus		0.0549	0.3341	0.8488
Echinococcus granulosus	laminin	0.0069	0.0126	0.0126
Echinococcus multilocularis	enteropeptidase	0.0168	0.0788	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0126	0.0321
Schistosoma mansoni	hypothetical protein	0.0089	0.0259	0.0259
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0069	0.0126	0.0321
Brugia malayi	Fibulin-1 precursor	0.0069	0.0126	0.0321
Brugia malayi	Trypsin-like protease protein 5	0.0089	0.0259	0.0658
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0259	0.0658
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5
Onchocerca volvulus		0.0089	0.0259	0.0658
Echinococcus granulosus	enteropeptidase	0.0168	0.0788	0.0788
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0126	0.0321
Leishmania major	cathepsin L-like protease	0.007	0.0135	0.5
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0259	0.0658
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0089	0.0259	0.0259
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0135	1
Trypanosoma cruzi	cysteine peptidase, putative	0.007	0.0135	1
Brugia malayi	Trypsin family protein	0.0089	0.0259	0.0658
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0089	0.0259	0.0259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0089	0.0259	0.0259
Brugia malayi	Calcium binding EGF domain containing protein	0.0069	0.0126	0.0321
Echinococcus granulosus	glycoprotein Antigen 5	0.0168	0.0788	0.0788
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Onchocerca volvulus		0.0089	0.0259	0.0658
Brugia malayi	Trypsin family protein	0.0638	0.3936	1
Trypanosoma cruzi	cruzipain precursor, putative	0.007	0.0135	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0089	0.0259	0.0259
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0069	0.0126	0.0321
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5
Echinococcus granulosus	Tolloid protein 1	0.0069	0.0126	0.0126
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0168	0.0788	0.0788
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0638	0.3936	0.3936
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0069	0.0126	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0259	0.0658
Toxoplasma gondii	PAN domain-containing protein	0.0613	0.3769	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0259	0.0658
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Schistosoma mansoni	egf-like domain protein	0.0069	0.0126	0.0126
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0089	0.0259	0.0259
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Brugia malayi	MH2 domain containing protein	0.014	0.06	0.1524
Loa Loa (eye worm)	transcription factor SMAD2	0.014	0.06	0.1524
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0126	0.0321
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0064	0.0094	0.5946
Onchocerca volvulus		0.0089	0.0259	0.0658
Leishmania major	cathepsin L-like protease	0.007	0.0135	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Echinococcus multilocularis	glycoprotein Antigen 5	0.0168	0.0788	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0126	0.0321
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0089	0.0259	0.0259
Echinococcus granulosus	transmembrane protease serine 3	0.0089	0.0259	0.0259
Echinococcus multilocularis	fibrillin 1	0.0069	0.0126	0.0126
Toxoplasma gondii	PAN domain-containing protein	0.0613	0.3769	1
Echinococcus multilocularis	Tolloid protein 1	0.0069	0.0126	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0259	0.0658
Echinococcus multilocularis	Mastin	0.0168	0.0788	0.0788
Schistosoma mansoni	cercarial elastase (S01 family)	0.0089	0.0259	0.0259
Echinococcus multilocularis	laminin	0.0069	0.0126	0.0126
Brugia malayi	hypothetical protein	0.0089	0.0259	0.0658
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5
Onchocerca volvulus		0.0638	0.3936	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0089	0.0259	0.0658
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5
Onchocerca volvulus		0.0265	0.1438	0.3653
Echinococcus granulosus	Mastin	0.0168	0.0788	0.0788
Onchocerca volvulus		0.0089	0.0259	0.0658
Brugia malayi	Trypsin family protein	0.0089	0.0259	0.0658
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5
Onchocerca volvulus	Arrow homolog	0.0069	0.0126	0.0321
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0638	0.3936	0.3936
Loa Loa (eye worm)	hypothetical protein	0.0638	0.3936	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0089	0.0259	0.0259
Onchocerca volvulus		0.0089	0.0259	0.0658
Brugia malayi	Trypsin family protein	0.0089	0.0259	0.0658
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5
Echinococcus multilocularis	transmembrane protease serine 3	0.0089	0.0259	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0638	0.3936	1
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0069	0.0126	0.0126
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.007	0.0135	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.4559	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: CHEMBL2324408

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 1726576