TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.89 | Formula: C18H12ClN3O2S2
H donors: 1 H acceptors: 4 LogP: 5.12 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)c1cccc2c1ccc(c2)S(=O)(=O)Nc1ncns1
InChi: 1S/C18H12ClN3O2S2/c19-14-6-4-12(5-7-14)16-3-1-2-13-10-15(8-9-17(13)16)26(23,24)22-18-20-11-21-25-18/h1-11H,(H,20,21,22)
InChiKey: OENDLOFFFZMFBL-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	No references
Homo sapiens	sodium channel, voltage-gated, type IX, alpha subunit	Starlite/ChEMBL	No 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
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 multilocularis	sodium channel protein	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

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)	protein-tyrosine phosphatase	0.0164	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0012	0.0107	0.0107
Echinococcus multilocularis	acetylcholinesterase	0.007	0.3886	0.3886
Onchocerca volvulus		0.0012	0.0107	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0012	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0107	0.0107
Plasmodium vivax	multidomain scavenger receptor, putative	0.001	0	0.5
Schistosoma mansoni	gliotactin	0.0012	0.0107	0.0107
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0012	0.0107	0.5
Echinococcus granulosus	neuroligin	0.0012	0.0107	0.0107
Echinococcus granulosus	sodium channel protein	0.0091	0.522	0.522
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0107	0.0107
Brugia malayi	Carboxylesterase family protein	0.0012	0.0107	0.0107
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0012	0.0107	0.0107
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0012	0.0107	0.0107
Onchocerca volvulus		0.0012	0.0107	1
Echinococcus granulosus	acetylcholinesterase	0.007	0.3886	0.3886
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0164	1	1
Brugia malayi	Carboxylesterase family protein	0.007	0.3886	0.3886
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0012	0.0107	0.0107
Echinococcus multilocularis	neuroligin	0.0012	0.0107	0.0107
Trichomonas vaginalis	spcc417.12 protein, putative	0.0012	0.0107	0.5
Brugia malayi	Carboxylesterase family protein	0.0012	0.0107	0.0107
Echinococcus multilocularis	para nitrobenzyl esterase	0.0012	0.0107	0.0107
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0012	0.0107	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0012	0.0107	0.5
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0164	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.007	0.3886	0.3886
Brugia malayi	Carboxylesterase family protein	0.0012	0.0107	0.0107
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0091	0.522	0.522
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0107	0.0107
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0012	0.0107	0.5
Schistosoma mansoni	lipoxygenase	0.0029	0.119	0.119
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0107	0.0107
Mycobacterium ulcerans	carboxylesterase, LipT	0.0012	0.0107	0.5
Echinococcus multilocularis	sodium channel protein	0.0091	0.522	0.522
Loa Loa (eye worm)	hypothetical protein	0.007	0.3886	0.3886
Echinococcus multilocularis	carboxylesterase 5A	0.007	0.3886	0.3886
Loa Loa (eye worm)	carboxylesterase	0.0012	0.0107	0.0107
Loa Loa (eye worm)	acetylcholinesterase 1	0.007	0.3886	0.3886
Onchocerca volvulus		0.0012	0.0107	1
Plasmodium falciparum	LCCL domain-containing protein	0.001	0	0.5
Brugia malayi	hypothetical protein	0.0012	0.0107	0.0107
Echinococcus granulosus	carboxylesterase 5A	0.007	0.3886	0.3886
Schistosoma mansoni	acetylcholinesterase	0.0012	0.0107	0.0107
Echinococcus granulosus	para nitrobenzyl esterase	0.0012	0.0107	0.0107
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0012	0.0107	0.0107
Brugia malayi	Carboxylesterase family protein	0.0012	0.0107	0.0107
Onchocerca volvulus		0.0012	0.0107	1
Echinococcus multilocularis	acetylcholinesterase	0.007	0.3886	0.3886
Schistosoma mansoni	BC026374 protein (S09 family)	0.0012	0.0107	0.0107
Onchocerca volvulus		0.0012	0.0107	1
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0091	0.522	0.5
Brugia malayi	Carboxylesterase family protein	0.007	0.3886	0.3886
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0107	0.0107
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0029	0.119	0.119
Echinococcus granulosus	BC026374 protein S09 family	0.0012	0.0107	0.0107
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0012	0.0107	0.0107
Loa Loa (eye worm)	carboxylesterase	0.0012	0.0107	0.0107
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0164	1	1
Echinococcus granulosus	acetylcholinesterase	0.007	0.3886	0.3886
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0029	0.119	0.119
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.007	0.3886	0.3886
Loa Loa (eye worm)	carboxylesterase	0.007	0.3886	0.3886

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 190 nM	BindingDB_Patents: In Vitro Assay. 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.	ChEMBL.	No reference
IC50 (binding)	= 5960 nM	BindingDB_Patents: In Vitro PX Assay. 293 cells stably transfected with Nav 1.5 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system according the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Cells were held at a holding potential of -50 mV to inactivate sodium channels. To elicit sodium currents the voltage was changed to -120 mV to recover a portion of the channels, followed by delivery of test pulses of 20 msec duration to 0 mV, at 0.1 Hz. A single concentration of test compound was applied to cells for a duration of 5 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.	ChEMBL.	No reference

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: CHEMBL3682645

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1984807