TDR Targets

Basic information

Technical information

TDR Targets ID: 108690
Name: 1-ethenylphenoxathiine 10,10-dioxide
MW: 258.292 | Formula: C14H10O3S
H donors: 0 H acceptors: 2 LogP: 3.1 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: C=Cc1cccc2c1S(=O)(=O)c1c(O2)cccc1
InChi: 1S/C14H10O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h2-9H,1H2
InChiKey: OKEITXXEAYZCOA-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

1-vinylphenoxathiine 10,10-dioxide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Monoamine oxidase A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Dictyostelium discoideum	amine oxidase	Monoamine oxidase A	526 aa	491 aa	31.0 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase A	526 aa	518 aa	22.4 %
Brugia malayi	amine oxidase, flavin-containing family protein	Monoamine oxidase A	526 aa	464 aa	21.6 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase A	526 aa	524 aa	22.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	aminopeptidase N PepN	0.0118	0.0121	0.0814
Brugia malayi	hypothetical protein	0.0118	0.0121	0.0056
Loa Loa (eye worm)	aminopeptidase N	0.0118	0.0121	0.0121
Onchocerca volvulus		0.0118	0.0121	0.5
Trypanosoma cruzi	aminopeptidase, putative	0.0118	0.0121	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0118	0.0121	0.01
Brugia malayi	TATA binding protein associated factor	0.0118	0.0121	0.0056
Loa Loa (eye worm)	TATA binding protein associated factor	0.0118	0.0121	0.0121
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0118	0.0121	0.5
Brugia malayi	hypothetical protein	0.0118	0.0121	0.0056
Brugia malayi	Peptidase family M1 containing protein	0.0118	0.0121	0.0056
Echinococcus granulosus	aminopeptidase N	0.0118	0.0121	0.01
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0118	0.0121	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Echinococcus granulosus	leukotriene A 4 hydrolase	0.2224	0.5598	1
Toxoplasma gondii	aminopeptidase N, putative	0.0118	0.0121	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0066	0.0066
Mycobacterium leprae	probable zinc metalloprotease	0.0097	0.0066	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0359	0.0746	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0066	0.0066
Mycobacterium ulcerans	aminopeptidase N PepN	0.0118	0.0121	0.0814
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0066	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0121	0.0121
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0118	0.0121	0.5
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0118	0.0121	0.5
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0004	0.0004
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0118	0.0121	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0118	0.0121	0.5
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0118	0.0121	0.5
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.2224	0.5598	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0118	0.0121	0.01
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0004	0.0004
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Trypanosoma brucei	Aminopeptidase M1, putative	0.0118	0.0121	0.5
Onchocerca volvulus		0.0118	0.0121	0.5
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0118	0.0121	0.5
Trypanosoma cruzi	aminopeptidase, putative	0.0118	0.0121	0.5
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0118	0.0121	0.5
Brugia malayi	Peptidase family M1 containing protein	0.0118	0.0121	0.0056
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0333	0.0681	1
Entamoeba histolytica	aminopeptidase, putative	0.0118	0.0121	0.5
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0118	0.0121	0.5
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0118	0.0121	0.5
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0118	0.0121	0.01
Toxoplasma gondii	aminopeptidase N protein	0.0118	0.0121	1
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0118	0.0121	0.5
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0118	0.0121	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Brugia malayi	hypothetical protein	0.1023	0.2473	0.2423
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.3917	1	1
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0118	0.0121	0.5
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.2224	0.5598	0.5598
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0118	0.0121	0.01
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.2224	0.5598	1
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0118	0.0121	0.5
Toxoplasma gondii	aminopeptidase n, putative	0.0118	0.0121	1
Trypanosoma brucei	aminopeptidase, putative	0.0118	0.0121	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0359	0.0746	1
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0118	0.0121	0.0121
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0118	0.0121	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0121	0.0121
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0118	0.0121	0.01
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Brugia malayi	Peptidase family M1 containing protein	0.0118	0.0121	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0004	0.0004
Trypanosoma brucei	Aminopeptidase M1, putative	0.0118	0.0121	0.5
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0118	0.0121	0.5
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0118	0.0121	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Echinococcus multilocularis	aminopeptidase N	0.0118	0.0121	0.01
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0118	0.0121	0.01
Onchocerca volvulus		0.0118	0.0121	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 20 mg kg-1	The compound was tested ex vivo for inhibition of Monoamine Oxidase A in rat brain	ChEMBL.	1895310
ED50 (functional)	= 20 mg kg-1	The compound was tested ex vivo for inhibition of Monoamine Oxidase A in rat brain	ChEMBL.	1895310
IC50 (binding)	= 0.04 uM	The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain	ChEMBL.	1895310
IC50 (binding)	= 0.04 uM	Inhibitory concentration against monoamine oxidase A.	ChEMBL.	9622553
IC50 (binding)	= 0.04 uM	The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain	ChEMBL.	1895310
IC50 (binding)	= 0.04 uM	Inhibitory concentration against monoamine oxidase A.	ChEMBL.	9622553
Inhibition (binding)	= 0 %	Percentage inhibition of Monoamine oxidase B (MAO-B) activity at 0.1 microM concentration	ChEMBL.	9622553
Inhibition (binding)	= 0 %	Percentage inhibition of Monoamine oxidase B (MAO-B) activity at 0.1 microM concentration	ChEMBL.	9622553

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: CHEMBL66723
PubChem: 10038124

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 108690