TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 516.98 | Formula: C21H17ClN6O4S2
H donors: 1 H acceptors: 6 LogP: 3.36 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCOCn1nncc1c1cc(Cl)ccc1Oc1ccc(cc1C#N)S(=O)(=O)Nc1nccs1
InChi: 1S/C21H17ClN6O4S2/c1-2-31-13-28-18(12-25-27-28)17-10-15(22)3-5-20(17)32-19-6-4-16(9-14(19)11-23)34(29,30)26-21-24-7-8-33-21/h3-10,12H,2,13H2,1H3,(H,24,26)
InChiKey: XTGVATSSTRZVNQ-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 mexicana	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 major	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
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	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 braziliensis	calcium channel protein, putative,ion transporter, putative	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

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)	hypothetical protein	0.0243	0.0569	0.0603
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0649	0.9435	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.046	0.5312	0.5312
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.046	0.5312	0.5631
Brugia malayi	Steroid receptor seven-up type 2	0.046	0.5312	0.5631
Brugia malayi	histone deacetylase 1 (HD1)	0.0649	0.9435	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0243	0.0569	0.0603
Loa Loa (eye worm)	hypothetical protein	0.0243	0.0569	0.0603
Onchocerca volvulus	Bile acid receptor homolog	0.046	0.5312	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.046	0.5312	0.5312
Entamoeba histolytica	histone deacetylase, putative	0.0649	0.9435	0.5
Loa Loa (eye worm)	histone deacetylase 7A	0.0604	0.8464	0.8972
Echinococcus granulosus	histone deacetylase 6	0.0604	0.8464	0.8464
Leishmania major	histone deacetylase, putative	0.0649	0.9435	1
Trypanosoma brucei	histone deacetylase 1	0.0649	0.9435	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.046	0.5312	0.5631
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.046	0.5312	0.5631
Plasmodium vivax	histone deacetylase 1, putative	0.0649	0.9435	1
Trichomonas vaginalis	histone deacetylase, putative	0.0649	0.9435	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.046	0.5312	0.5312
Brugia malayi	photoreceptor-specific nuclear receptor	0.046	0.5312	0.5631
Brugia malayi	nuclear hormone receptor	0.046	0.5312	0.5631
Loa Loa (eye worm)	hypothetical protein	0.046	0.5312	0.5631
Echinococcus multilocularis	histone deacetylase 8	0.0284	0.1455	0.1455
Trichomonas vaginalis	histone deacetylase, putative	0.0649	0.9435	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.046	0.5312	0.5631
Echinococcus granulosus	histone deacetylase 7	0.0604	0.8464	0.8464
Loa Loa (eye worm)	histone deacetylase 1	0.0649	0.9435	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.046	0.5312	0.5312
Loa Loa (eye worm)	hypothetical protein	0.0391	0.3802	0.403
Loa Loa (eye worm)	hypothetical protein	0.046	0.5312	0.5631
Loa Loa (eye worm)	hypothetical protein	0.046	0.5312	0.5631
Onchocerca volvulus		0.046	0.5312	1
Echinococcus granulosus	histone deacetylase 1	0.0649	0.9435	0.9435
Loa Loa (eye worm)	hypothetical protein	0.0321	0.2266	0.2402
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0243	0.0569	0.0569
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.046	0.5312	0.5312
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0284	0.1455	0.2738
Trypanosoma brucei	histone deacetylase 3	0.0604	0.8464	0.8784
Brugia malayi	Histone deacetylase 1	0.0649	0.9435	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.046	0.5312	0.5312
Toxoplasma gondii	histone deacetylase HDAC1	0.0604	0.8464	0.8784
Trichomonas vaginalis	histone deacetylase, putative	0.0649	0.9435	0.5
Schistosoma mansoni	histone deacetylase 4 5	0.0604	0.8464	0.8464
Echinococcus multilocularis	histone deacetylase 1	0.0649	0.9435	0.9435
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.046	0.5312	0.5312
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.046	0.5312	0.5312
Echinococcus granulosus	histone deacetylase 8	0.0284	0.1455	0.1455
Schistosoma mansoni	histone deacetylase hda2	0.0284	0.1455	0.1455
Schistosoma mansoni	histone deacetylase 1 2 3	0.0284	0.1455	0.1455
Onchocerca volvulus	Protein ultraspiracle homolog	0.046	0.5312	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.046	0.5312	0.5631
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.046	0.5312	0.5312
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.046	0.5312	0.5312
Loa Loa (eye worm)	hypothetical protein	0.0243	0.0569	0.0603
Brugia malayi	ecdysteroid receptor	0.046	0.5312	0.5631
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.046	0.5312	0.5312
Echinococcus granulosus	histone deacetylase 6	0.0604	0.8464	0.8464
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.046	0.5312	0.5631
Loa Loa (eye worm)	hypothetical protein	0.046	0.5312	0.5631
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.046	0.5312	0.5631
Trypanosoma cruzi	histone deacetylase 1, putative	0.0649	0.9435	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.046	0.5312	0.5312
Echinococcus granulosus	ecdysone induced protein 78C	0.046	0.5312	0.5312
Toxoplasma gondii	histone deacetylase HDAC2	0.0649	0.9435	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0649	0.9435	0.5
Echinococcus granulosus	histone deacetylase	0.0604	0.8464	0.8464
Echinococcus multilocularis	histone deacetylase 6	0.0604	0.8464	0.8464
Schistosoma mansoni	thyroid hormone receptor	0.046	0.5312	0.5312
Loa Loa (eye worm)	hypothetical protein	0.0284	0.1455	0.1542
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.046	0.5312	0.5312
Brugia malayi	nuclear receptor RXR	0.0243	0.0569	0.0603
Echinococcus granulosus	FTZ F1 alpha	0.046	0.5312	0.5312
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.046	0.5312	0.5312
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.046	0.5312	0.5631
Trypanosoma brucei	histone deacetylase, putative	0.0604	0.8464	0.8784
Brugia malayi	histone deacetylase 11	0.0284	0.1455	0.1542
Trichomonas vaginalis	histone deacetylase, putative	0.0649	0.9435	0.5
Giardia lamblia	Histone deacetylase	0.0649	0.9435	0.5
Brugia malayi	histone deacetylase 3 (HD3)	0.0649	0.9435	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.046	0.5312	0.5312
Echinococcus multilocularis	ecdysone induced protein 78C	0.046	0.5312	0.5312
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0243	0.0569	0.0569
Loa Loa (eye worm)	hypothetical protein	0.046	0.5312	0.5631
Brugia malayi	Histone deacetylase family protein	0.0604	0.8464	0.8972
Loa Loa (eye worm)	hypothetical protein	0.0243	0.0569	0.0603
Brugia malayi	steroid hormone receptor	0.046	0.5312	0.5631
Toxoplasma gondii	histone deacetylase HDAC3	0.0649	0.9435	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0243	0.0569	0.0603
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.046	0.5312	0.5312
Trichomonas vaginalis	histone deacetylase, putative	0.0649	0.9435	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0243	0.0569	0.0603
Echinococcus multilocularis	histone deacetylase 6	0.0604	0.8464	0.8464
Schistosoma mansoni	steroid hormone receptor ad4bp	0.046	0.5312	0.5312
Brugia malayi	Histone deacetylase family protein	0.0604	0.8464	0.8972
Schistosoma mansoni	histone deacetylase	0.0649	0.9435	0.9435
Echinococcus granulosus	histone deacetylase 3	0.0649	0.9435	0.9435
Echinococcus multilocularis	thyroid hormone receptor alpha	0.046	0.5312	0.5312
Plasmodium vivax	histone deacetylase, putative	0.0604	0.8464	0.8784
Loa Loa (eye worm)	hypothetical protein	0.046	0.5312	0.5631
Trichomonas vaginalis	histone deacetylase, putative	0.0649	0.9435	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.046	0.5312	0.5312
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.046	0.5312	0.5312
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.046	0.5312	0.5631
Trypanosoma cruzi	histone deacetylase 1, putative	0.0649	0.9435	1
Schistosoma mansoni	RAR-like nuclear receptor	0.046	0.5312	0.5312
Loa Loa (eye worm)	histone deacetylase 11	0.0284	0.1455	0.1542
Loa Loa (eye worm)	hypothetical protein	0.0649	0.9435	1
Trypanosoma brucei	histone deacetylase 4	0.0604	0.8464	0.8784
Trypanosoma cruzi	histone deacetylase, putative	0.0604	0.8464	0.8784
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.046	0.5312	0.5312
Plasmodium falciparum	histone deacetylase 1	0.0649	0.9435	1
Leishmania major	histone deacetylase, putative	0.0649	0.9435	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0243	0.0569	0.0569
Schistosoma mansoni	histone deacetylase	0.0649	0.9435	0.9435
Brugia malayi	nuclear receptor NHR-88	0.046	0.5312	0.5631
Echinococcus multilocularis	histone deacetylase 3	0.0649	0.9435	0.9435
Schistosoma mansoni	thyroid hormone receptor	0.046	0.5312	0.5312
Trypanosoma cruzi	histone deacetylase, putative	0.0604	0.8464	0.8784
Echinococcus multilocularis	histone deacetylase	0.0604	0.8464	0.8464
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0649	0.9435	0.5
Loa Loa (eye worm)	histone deacetylase 3	0.0649	0.9435	1
Schistosoma mansoni	nuclear hormone receptor	0.046	0.5312	0.5312
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.046	0.5312	0.5631
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.046	0.5312	0.5631
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.046	0.5312	0.5631
Echinococcus multilocularis	histone deacetylase 7	0.0604	0.8464	0.8464
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.046	0.5312	0.5631
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.046	0.5312	0.5631
Loa Loa (eye worm)	hypothetical protein	0.046	0.5312	0.5631
Loa Loa (eye worm)	histone deacetylase	0.0604	0.8464	0.8972
Brugia malayi	hypothetical protein	0.0243	0.0569	0.0603
Loa Loa (eye worm)	hypothetical protein	0.046	0.5312	0.5631
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.046	0.5312	0.5631
Trypanosoma cruzi	histone deacetylase, putative	0.0604	0.8464	0.8784
Echinococcus multilocularis	FTZ F1 alpha	0.046	0.5312	0.5312
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0243	0.0569	0.0569
Schistosoma mansoni	coup transcription factor	0.046	0.5312	0.5312
Schistosoma mansoni	histone deacetylase 4 5	0.0604	0.8464	0.8464
Loa Loa (eye worm)	steroid hormone receptor	0.046	0.5312	0.5631
Brugia malayi	Nuclear hormone receptor-like 1	0.046	0.5312	0.5631
Plasmodium vivax	histone deacetylase 2, putative	0.0604	0.8464	0.8784
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.046	0.5312	0.5631
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.046	0.5312	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.046	0.5312	0.5631
Schistosoma mansoni	retinoic acid receptor RXR	0.046	0.5312	0.5312
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.046	0.5312	0.5631
Brugia malayi	hypothetical protein	0.0243	0.0569	0.0603
Loa Loa (eye worm)	hypothetical protein	0.0243	0.0569	0.0603
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.046	0.5312	0.5631
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.046	0.5312	0.5631

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.5229	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: CHEMBL2322760

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 1725502