TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.468 | Formula: C19H13N5O3S2
H donors: 2 H acceptors: 5 LogP: 3.01 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(ccc1Oc1cccc(c1)c1ccn[nH]1)S(=O)(=O)Nc1nccs1
InChi: 1S/C19H13N5O3S2/c20-12-14-11-16(29(25,26)24-19-21-8-9-28-19)4-5-18(14)27-15-3-1-2-13(10-15)17-6-7-22-23-17/h1-11H,(H,21,24)(H,22,23)
InChiKey: VKJYZYGYGSWMGX-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 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
Leishmania mexicana	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 infantum	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
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	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
Entamoeba histolytica	hypothetical protein	0.0042	0.0029	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.024	0.0819
Echinococcus granulosus	acetylcholinesterase	0.0266	0.2937	0.2916
Mycobacterium ulcerans	carboxylesterase, LipT	0.0045	0.0065	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0045	0.0065	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0065	0.022
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0045	0.0065	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0266	0.2937	1
Mycobacterium tuberculosis	Probable reductase	0.0085	0.0586	0.1881
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0065	0.022
Echinococcus granulosus	sodium channel protein	0.0045	0.007	0.0041
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0029	0.01
Schistosoma mansoni	BC026374 protein (S09 family)	0.0045	0.0065	0.0065
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0066	0.0226
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0066	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0029	0.01
Brugia malayi	Carboxylesterase family protein	0.0266	0.2937	1
Echinococcus multilocularis	sodium channel protein	0.0045	0.007	0.0041
Trichomonas vaginalis	spcc417.12 protein, putative	0.0045	0.0065	1
Brugia malayi	Carboxylesterase family protein	0.0045	0.0065	0.022
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0029	0.01
Mycobacterium tuberculosis	Probable dehydrogenase	0.0085	0.0586	0.1881
Schistosoma mansoni	gliotactin	0.0045	0.0065	0.0065
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0066	0.0038
Brugia malayi	beta-lactamase family protein	0.0042	0.0029	0.01
Echinococcus multilocularis	para nitrobenzyl esterase	0.0045	0.0065	0.0036
Echinococcus granulosus	acetylcholinesterase	0.0266	0.2937	0.2916
Echinococcus multilocularis	neuroligin	0.0045	0.0065	0.0036
Echinococcus multilocularis	geminin	0.0167	0.1651	0.1627
Brugia malayi	hypothetical protein	0.0045	0.0065	0.022
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0066	0.0226
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0029	0.5
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0065	0.022
Echinococcus granulosus	carboxylesterase 5A	0.0266	0.2937	0.2916
Brugia malayi	Carboxylesterase family protein	0.0045	0.0065	0.022
Brugia malayi	beta-lactamase family protein	0.0042	0.0029	0.01
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.024	0.0819
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0029	0.01
Onchocerca volvulus		0.0045	0.0065	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0066	0.0066
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0045	0.0065	0.0065
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0045	0.0065	0.0119
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0029	0.01
Brugia malayi	Carboxylesterase family protein	0.0045	0.0065	0.022
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0045	0.0065	0.0065
Loa Loa (eye worm)	carboxylesterase	0.0045	0.0065	0.022
Echinococcus granulosus	BC026374 protein S09 family	0.0045	0.0065	0.0036
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0085	0.0586	0.8186
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0045	0.0065	0.0036
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.024	0.0819
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0045	0.007	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0045	0.0065	0.0119
Echinococcus granulosus	para nitrobenzyl esterase	0.0045	0.0065	0.0036
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0045	0.0065	0.0065
Echinococcus multilocularis	carboxylesterase 5A	0.0266	0.2937	0.2916
Echinococcus granulosus	geminin	0.0167	0.1651	0.1627
Loa Loa (eye worm)	hypothetical protein	0.0266	0.2937	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0094	0.0709	0.2298
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0085	0.0586	0.1881
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0029	0.0029
Entamoeba histolytica	hypothetical protein	0.0042	0.0029	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0066	0.0066
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0029	0.0029
Echinococcus multilocularis	acetylcholinesterase	0.0266	0.2937	0.2916
Schistosoma mansoni	acetylcholinesterase	0.0045	0.0065	0.0065
Brugia malayi	Carboxylesterase family protein	0.0045	0.0065	0.022
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0029	0.5
Entamoeba histolytica	hypothetical protein	0.0042	0.0029	0.5
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0085	0.0586	0.1881
Loa Loa (eye worm)	hypothetical protein	0.0058	0.024	0.0819
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0045	0.007	0.0041
Onchocerca volvulus		0.0045	0.0065	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0094	0.0709	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0045	0.0065	1
Echinococcus multilocularis	acetylcholinesterase	0.0266	0.2937	0.2916
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0029	0.01
Onchocerca volvulus		0.0045	0.0065	1
Toxoplasma gondii	ABC1 family protein	0.0042	0.0029	0.5
Loa Loa (eye worm)	carboxylesterase	0.0266	0.2937	1
Onchocerca volvulus		0.0045	0.0065	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0085	0.0586	0.1881
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0085	0.0586	0.1881
Schistosoma mansoni	hypothetical protein	0.0167	0.1651	0.1651
Loa Loa (eye worm)	carboxylesterase	0.0045	0.0065	0.022
Mycobacterium tuberculosis	Probable oxidoreductase	0.0094	0.0709	0.2298
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0029	0.01
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0065	0.022
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0066	0.0038
Echinococcus granulosus	neuroligin	0.0045	0.0065	0.0036
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0066	0.0038
Onchocerca volvulus		0.0045	0.0065	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0045	0.0065	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0029	0.01
Entamoeba histolytica	hypothetical protein	0.0042	0.0029	0.5
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0094	0.0709	0.2298
Brugia malayi	beta-lactamase	0.0042	0.0029	0.01
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0065	0.022
Schistosoma mansoni	hypothetical protein	0.0042	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0065	0.022
Loa Loa (eye worm)	acetylcholinesterase 1	0.0266	0.2937	1
Schistosoma mansoni	hypothetical protein	0.0167	0.1651	0.1651
Brugia malayi	hypothetical protein	0.0042	0.0029	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0029	0.01
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0045	0.0065	0.0065
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0066	0.0066
Brugia malayi	Carboxylesterase family protein	0.0266	0.2937	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0065	0.022
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0029	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0266	0.2937	0.2937
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0029	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.027	0.2987	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.0044	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: CHEMBL2325550

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 1726656