TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 556.06 | Formula: C24H22ClN7O3S2
H donors: 1 H acceptors: 6 LogP: 3.95 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: N#Cc1cc(ccc1Oc1ccc(cc1c1ccnn1C1CCN(CC1)C)Cl)S(=O)(=O)Nc1ncns1
InChi: 1S/C24H22ClN7O3S2/c1-31-10-7-18(8-11-31)32-21(6-9-28-32)20-13-17(25)2-4-23(20)35-22-5-3-19(12-16(22)14-26)37(33,34)30-24-27-15-29-36-24/h2-6,9,12-13,15,18H,7-8,10-11H2,1H3,(H,27,29,30)
InChiKey: XSHBFKLXUNIHNG-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 major	calcium channel protein, putative,ion transporter, putative	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 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 infantum	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
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	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
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0037	0.0469	0.0425
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0037	0.0469	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0656	0.0613
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0064	0.1288	0.1248
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0037	0.0469	0.0425
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0037	0.0469	0.0425
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0037	0.0469	0.0425
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0037	0.0469	0.0425
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0037	0.0469	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0469	0.0425
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0037	0.0469	0.0425
Brugia malayi	photoreceptor-specific nuclear receptor	0.0037	0.0469	0.0425
Echinococcus granulosus	acetylcholinesterase	0.0134	0.3378	0.3347
Echinococcus granulosus	carboxylesterase 5A	0.0134	0.3378	0.3347
Loa Loa (eye worm)	steroid hormone receptor	0.0037	0.0469	0.0425
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0058	0.1095	1
Brugia malayi	nuclear hormone receptor	0.0037	0.0469	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0217	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0217	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0469	0.0425
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0037	0.0469	0.0425
Echinococcus multilocularis	acetylcholinesterase	0.0134	0.3378	0.3347
Schistosoma mansoni	thyroid hormone receptor	0.0037	0.0469	0.0425
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0058	0.1095	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0037	0.0469	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0469	0.0425
Brugia malayi	ecdysteroid receptor	0.0037	0.0469	0.0425
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0037	0.0469	0.0425
Plasmodium vivax	DNA topoisomerase II, putative	0.0064	0.1288	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0037	0.0469	0.0425
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0046	1
Brugia malayi	steroid hormone receptor	0.0037	0.0469	0.0425
Leishmania major	DNA topoisomerase ii	0.0058	0.1095	1
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0045	0.0724	0.0682
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0037	0.0469	0.0425
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0037	0.0469	0.0425
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0037	0.0469	0.0425
Chlamydia trachomatis	DNA gyrase subunit B	0.0035	0.041	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0037	0.0469	0.0425
Schistosoma mansoni	thyroid hormone receptor	0.0037	0.0469	0.0425
Leishmania major	mitochondrial DNA topoisomerase II	0.005	0.0878	0.4143
Schistosoma mansoni	RAR-like nuclear receptor	0.0037	0.0469	0.0425
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0037	0.0469	0.0425
Echinococcus granulosus	sodium channel protein	0.0045	0.0724	0.0682
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0046	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0037	0.0469	0.0425
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0064	0.1288	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0037	0.0469	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0469	0.0425
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0046	0.076	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0023	0.0046	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0242	0.6604	0.6588
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0037	0.0469	0.0425
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0037	0.0469	0.0425
Schistosoma mansoni	DNA topoisomerase II	0.0064	0.1288	0.1248
Schistosoma mansoni	coup transcription factor	0.0037	0.0469	0.0425
Brugia malayi	Nuclear hormone receptor-like 1	0.0037	0.0469	0.0425
Loa Loa (eye worm)	acetylcholinesterase 1	0.0134	0.3378	0.3347
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0064	0.1288	0.1248
Echinococcus granulosus	acetylcholinesterase	0.0134	0.3378	0.3347
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0064	0.1288	0.1248
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0037	0.0469	0.0425
Plasmodium falciparum	DNA topoisomerase 2	0.0064	0.1288	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0037	0.0469	0.5924
Loa Loa (eye worm)	hypothetical protein	0.0134	0.3378	0.3347
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0037	0.0469	0.0425
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0037	0.0469	0.0425
Brugia malayi	nuclear receptor NHR-88	0.0037	0.0469	0.0425
Onchocerca volvulus	Protein ultraspiracle homolog	0.0037	0.0469	0.5924
Onchocerca volvulus		0.0037	0.0469	0.5924
Brugia malayi	Carboxylesterase family protein	0.0134	0.3378	0.3347
Schistosoma mansoni	retinoic acid receptor RXR	0.0242	0.6604	0.6588
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0469	0.0425
Echinococcus multilocularis	carboxylesterase 5A	0.0134	0.3378	0.3347
Echinococcus granulosus	ecdysone induced protein 78C	0.0037	0.0469	0.0425
Echinococcus granulosus	FTZ F1 alpha	0.0037	0.0469	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0469	0.0425
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0037	0.0469	0.0425
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0037	0.0469	0.0425
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0037	0.0469	0.0425
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0037	0.0469	0.0425
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0058	0.1095	1
Brugia malayi	Steroid receptor seven-up type 2	0.0037	0.0469	0.0425
Loa Loa (eye worm)	TOPoisomerase family member	0.0064	0.1288	0.1248
Entamoeba histolytica	DNA topoisomerase II, putative	0.0064	0.1288	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0037	0.0469	0.0425
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0064	0.1288	1
Loa Loa (eye worm)	carboxylesterase	0.0134	0.3378	0.3347
Brugia malayi	Probable DNA topoisomerase II	0.0064	0.1288	0.1248
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0046	0.076	1
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0058	0.1095	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0656	0.0613
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0134	0.3378	0.3347
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0037	0.0469	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0469	0.0425
Mycobacterium ulcerans	carboxylesterase, LipT	0.0023	0.0046	1
Giardia lamblia	DNA topoisomerase II	0.0061	0.1203	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0037	0.0469	0.5924
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0469	0.0425
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0037	0.0469	0.0425
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0037	0.0469	0.0425
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0037	0.0469	0.0425
Echinococcus multilocularis	acetylcholinesterase	0.0134	0.3378	0.3347
Brugia malayi	Carboxylesterase family protein	0.0134	0.3378	0.3347
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0064	0.1288	0.1248
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0037	0.0469	0.0425
Echinococcus multilocularis	sodium channel protein	0.0045	0.0724	0.0682
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0037	0.0469	0.0425
Echinococcus multilocularis	FTZ F1 alpha	0.0037	0.0469	0.0425
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0037	0.0469	0.0425
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0037	0.0469	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0134	0.3378	0.3347
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0222	0.6022	0.6004
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0046	0.076	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0037	0.0469	0.0425
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0037	0.0469	0.0425
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0037	0.0469	0.0425
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0037	0.0469	0.0425
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0037	0.0469	0.0425

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.699	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: CHEMBL2324759

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 1725867