TDR Targets

Basic information

Technical information

TDR Targets ID: 427319
Name: 4-ethyl-7-fluoro-2,3-dihydrobenzo[e][1,2,4]th iadiazine 1,1-dioxide
MW: 230.259 | Formula: C9H11FN2O2S
H donors: 1 H acceptors: 2 LogP: 1.35 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CCN1CNS(=O)(=O)c2c1ccc(c2)F
InChi: 1S/C9H11FN2O2S/c1-2-12-6-11-15(13,14)9-5-7(10)3-4-8(9)12/h3-5,11H,2,6H2,1H3
InChiKey: MALNTEMXARBOND-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	glutamate receptor, ionotropic, AMPA 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	glutamate receptor 4	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor subunit protein glur	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	glutamate receptor 1	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Brugia malayi	Glutamate receptor 2 precursor	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor 1	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor 4	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128645	All targets in OG5_128645
Brugia malayi	Glutamate receptor 1 precursor	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor subunit protein glur	Get druggable targets OG5_128645	All targets in OG5_128645

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	glutamate receptor, ionotropic, AMPA 2	883 aa	810 aa	34.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	glutamate NMDA receptor subunit	0.003	0.0442	0.0442
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0062	0.2643	0.2643
Schistosoma mansoni	glutamate receptor kainate	0.003	0.0442	0.0456
Onchocerca volvulus		0.0024	0	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0087	0.4355	0.4355
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.003	0.0442	0.0442
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0062	0.2643	0.2643
Echinococcus granulosus	glutamate receptor 2	0.0076	0.3582	0.3582
Brugia malayi	RNA binding protein	0.0062	0.2598	0.3209
Echinococcus granulosus	geminin	0.0165	0.9706	0.9706
Echinococcus granulosus	acetylcholinesterase	0.0141	0.8094	0.8094
Loa Loa (eye worm)	glutamate receptor 1	0.0081	0.3959	0.4891
Echinococcus multilocularis	ankyrin repeat protein	0.0162	0.9544	0.9544
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1871	0.2311
Schistosoma mansoni	ATP-binding cassette transporter	0.003	0.0442	0.0456
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0838	0.0838
Loa Loa (eye worm)	glutamate receptor 2	0.003	0.0442	0.0546
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.2598	0.3209
Brugia malayi	Glutamate receptor 1 precursor	0.0081	0.3959	0.4891
Brugia malayi	Carboxylesterase family protein	0.0141	0.8094	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0024	0	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.003	0.0442	0.0456
Mycobacterium ulcerans	carboxylesterase, LipT	0.0024	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2598	0.2677
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2598	0.2677
Loa Loa (eye worm)	RNA binding protein	0.0062	0.2598	0.3209
Echinococcus multilocularis	transient receptor potential cation channel	0.0169	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0838	0.0838
Brugia malayi	TAR-binding protein	0.0062	0.2598	0.3209
Echinococcus multilocularis	acetylcholinesterase	0.0141	0.8094	0.8094
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1871	0.2311
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0087	0.4355	0.4355
Echinococcus granulosus	glutamate receptor 4	0.0051	0.1871	0.1871
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.6352	0.7847
Loa Loa (eye worm)	hypothetical protein	0.0141	0.8094	1
Echinococcus granulosus	glutamate receptor 2	0.0087	0.4355	0.4355
Onchocerca volvulus		0.0024	0	0.5
Echinococcus granulosus	ankyrin repeat protein	0.0162	0.9544	0.9544
Loa Loa (eye worm)	hypothetical protein	0.0141	0.8094	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0838	0.0838
Schistosoma mansoni	hypothetical protein	0.0165	0.9706	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0141	0.8094	0.834
Echinococcus multilocularis	glutamate receptor 4	0.0051	0.1871	0.1871
Echinococcus granulosus	glutamate receptor 1	0.0051	0.1871	0.1871
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2598	0.2677
Onchocerca volvulus		0.0024	0	0.5
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0162	0.9544	0.9834
Schistosoma mansoni	glutamate receptor NMDA	0.003	0.0442	0.0456
Echinococcus granulosus	tar DNA binding protein	0.0062	0.2598	0.2598
Echinococcus granulosus	acetylcholinesterase	0.0141	0.8094	0.8094
Echinococcus multilocularis	carboxylesterase 5A	0.0141	0.8094	0.8094
Brugia malayi	Glutamate receptor 2 precursor	0.0081	0.3959	0.4891
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0024	0	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0076	0.3582	0.3582
Loa Loa (eye worm)	carboxylesterase	0.0141	0.8094	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2598	0.2677
Schistosoma mansoni	hypothetical protein	0.0165	0.9706	1
Brugia malayi	Carboxylesterase family protein	0.0141	0.8094	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.2598	0.3209
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.6352	0.7847
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0024	0	0.5
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0087	0.4355	0.4355
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0024	0	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0024	0	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0838	0.0838
Schistosoma mansoni	glutamate receptor NMDA	0.0036	0.0838	0.0864
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1871	0.2311
Echinococcus multilocularis	glutamate receptor 2	0.0081	0.3959	0.3959
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.2598	0.2598
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2598	0.2677
Onchocerca volvulus		0.0024	0	0.5
Brugia malayi	MH2 domain containing protein	0.0116	0.6352	0.7847
Echinococcus multilocularis	acetylcholinesterase	0.0141	0.8094	0.8094
Loa Loa (eye worm)	acetylcholinesterase 1	0.0141	0.8094	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0838	0.0838
Schistosoma mansoni	glutamate receptor kainate	0.003	0.0442	0.0456
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0838	0.0838
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.2598	0.3209
Echinococcus multilocularis	geminin	0.0165	0.9706	0.9706
Echinococcus granulosus	carboxylesterase 5A	0.0141	0.8094	0.8094
Onchocerca volvulus		0.0024	0	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.003	0.0442	0.0456
Schistosoma mansoni	glutamate receptor kainate	0.003	0.0442	0.0456

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Cognitive-enhancing effect in Wistar rat at 0.3 mg/kg, po by object recognition test	ChEMBL.	17552506
Activity (functional)	0	Cognitive-enhancing effect in Wistar rat at 3 mg/kg, po by object recognition test	ChEMBL.	17552506
Activity (functional)	= 96 %	Increase in (S)-AMPA-stimulated [3H]noradrenaline release in Wistar rat hippocampus at 30 uM relative to control	ChEMBL.	17552506
Activity (functional)	= 192 %	Increase of EPSfP evoked response in Wistar rat hippocampus at 30 uM relative to control	ChEMBL.	17552506
Activity (binding)	= 4066 %	Activity at Wistar rat cortex AMPA receptor expressed in Xenopus laevis oocytes assessed as maximum increase of (S)-AMPA-induced current	ChEMBL.	17552506
Activity (binding)	= 3.2 uM	Activity at Wistar rat cortex AMPA receptor expressed in Xenopus laevis oocytes assessed as 2-fold increase of (S)-AMPA-induced current	ChEMBL.	17552506
Activity (binding)	= 7.3 uM	Activity at Wistar rat cortex AMPA receptor expressed in Xenopus laevis oocytes assessed as 5-fold increase of (S)-AMPA-induced current	ChEMBL.	17552506
EC50 (binding)	= 33 uM	Activity at Wistar rat cortex AMPA receptor expressed in Xenopus laevis oocytes assessed as effect on (S)-AMPA-induced current	ChEMBL.	17552506
Kd (binding)	= 5.6 uM	Binding affinity to GluA2-LBD-L483Y-N754S complex (unknown origin) by isothermal titration calorimetry	ChEMBL.	25375781

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: CHEMBL411612
PubChem: 16732615

Bibliographic References

2 literature references were 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 427319