TDR Targets

Basic information

Technical information

TDR Targets ID: 434872
Name: 5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-en oyl]-1,3-benzoxathiol-2-one
MW: 342.366 | Formula: C18H14O5S
H donors: 0 H acceptors: 2 LogP: 3.96 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1C(=O)/C=C/c1ccc(cc1)OC)sc(=O)o2
InChi: 1S/C18H14O5S/c1-21-12-6-3-11(4-7-12)5-8-13(19)16-14(22-2)9-10-15-17(16)24-18(20)23-15/h3-10H,1-2H3/b8-5+
InChiKey: MQWMIXMTUJOIOI-VMPITWQZSA-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

5-methoxy-4-[(E)-3-(4-methoxyphenyl)-1-oxoallyl]-1,3-benzoxathiol-2-one
5-methoxy-4-[(E)-3-(4-methoxyphenyl)acryloyl]-1,3-benzoxathiol-2-one
5-methoxy-4-[(E)-3-(4-methoxyphenyl)-1-oxoprop-2-enyl]-1,3-benzoxathiol-2-one

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus granulosus	ATP binding cassette sub family G	0.001	0.1931	0.1931
Trichomonas vaginalis	taga, putative	0.001	0.2137	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.001	0.2137	1
Brugia malayi	ABC transporter family protein	0.0008	0.1489	0.1489
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.2137	0.2137
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.2137	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0007	0.1198	0.5606
Entamoeba histolytica	P-glycoprotein 5, putative	0.001	0.2137	0.2137
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	0.001	0.1931	0.9034
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0003	0	0.5
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0003	0	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.2137	0.2137
Echinococcus granulosus	ATP binding cassette sub family G	0.001	0.1931	0.1931
Trypanosoma cruzi	ATP-binding cassette protein, putative	0.001	0.1931	1
Schistosoma mansoni	hypothetical protein	0.0008	0.1422	0.1422
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.2137	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.001	0.207	0.207
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.001	0.2137	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.2137	0.2137
Trichomonas vaginalis	abcb9, putative	0.001	0.2137	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.2137	1
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.2137	0.2137
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.2137	0.2137
Schistosoma mansoni	transcription factor LCR-F1	0.0037	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.2137	1
Plasmodium vivax	ABC transporter G family member 2, putative	0.001	0.1931	0.9034
Echinococcus multilocularis	ATP binding cassette sub family G	0.001	0.1931	0.1931
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.2137	0.2137
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.2137	0.2137
Entamoeba histolytica	P-glycoprotein-5	0.001	0.2137	0.2137
Brugia malayi	multidrug resistance protein 3	0.001	0.2137	0.2137
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.001	0.1931	0.1931
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.2137	0.2137
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.2137	0.2137
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	0.001	0.1931	0.9034
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.2137	0.2137
Entamoeba histolytica	ABC transporter, putative	0.001	0.1931	0.1931
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.2137	0.2137
Entamoeba histolytica	hypothetical protein	0.0037	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.001	0.1931	1
Trichomonas vaginalis	ABC transporter, putative	0.001	0.2137	1
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0003	0	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.2137	1
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0003	0	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.2137	1
Echinococcus granulosus	multidrug resistance protein 1	0.0007	0.1198	0.1198
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	1	1
Entamoeba histolytica	P-glyco protein 6, putative	0.001	0.2137	0.2137
Trypanosoma brucei	ABC transporter, putative	0.001	0.1931	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.001	0.2137	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.001	0.2137	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.2137	1
Plasmodium falciparum	multidrug resistance protein 1	0.001	0.2137	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.2137	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0007	0.1198	0.1198
Echinococcus multilocularis	ATP binding cassette sub family G	0.001	0.1931	0.1931
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.2137	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.001	0.1931	1
Entamoeba histolytica	hypothetical protein	0.0037	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.2137	0.2137
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.2137	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.2137	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.001	0.1931	1
Schistosoma mansoni	multidrug resistance protein	0.001	0.2137	0.2137
Schistosoma mansoni	multidrug resistance protein	0.001	0.2137	0.2137
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.001	0.2137	1
Onchocerca volvulus		0.001	0.2137	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.2137	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.2137	1
Trichomonas vaginalis	ABC transporter, putative	0.001	0.2137	1
Schistosoma mansoni	ABC transporter	0.0008	0.1489	0.1489
Echinococcus multilocularis	ATP binding cassette sub family G	0.001	0.1931	0.1931
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.001	0.207	0.207
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.2137	1
Schistosoma mansoni	hypothetical protein	0.0037	1	1
Trichomonas vaginalis	abcb9, putative	0.001	0.2137	1
Leishmania major	p-glycoprotein	0.001	0.2137	1
Plasmodium falciparum	ABC transporter G family member 2	0.001	0.1931	0.9034
Schistosoma mansoni	multidrug resistance protein	0.001	0.2137	0.2137
Loa Loa (eye worm)	hypothetical protein	0.001	0.207	0.9683
Brugia malayi	ABC transporter family protein	0.001	0.2137	0.2137
Giardia lamblia	ABC transporter	0.001	0.1863	1
Mycobacterium tuberculosis	Probable conserved transmembrane ATP-binding protein ABC transporter	0.0008	0.1422	0.6651
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.001	0.2137	1
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.2137	0.2137
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.2137	1
Trichomonas vaginalis	ABC transporter, putative	0.001	0.2137	1
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	0.001	0.1931	0.9034
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	1	1
Trichomonas vaginalis	abcb9, putative	0.001	0.2137	1
Loa Loa (eye worm)	ABC transporter	0.0008	0.1489	0.6969
Loa Loa (eye worm)	hypothetical protein	0.001	0.2137	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.2137	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.2137	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.001	0.2137	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.2137	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.2137	1
Trypanosoma brucei	ATP-binding cassette protein, putative	0.001	0.1931	1
Entamoeba histolytica	hypothetical protein	0.0037	1	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.001	0.2137	0.2137
Entamoeba histolytica	P-glycoprotein-2	0.001	0.2137	0.2137
Loa Loa (eye worm)	hypothetical protein	0.001	0.2137	1
Entamoeba histolytica	hypothetical protein	0.0037	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.2137	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.2137	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.2137	0.2137
Entamoeba histolytica	P-glycoprotein-1	0.001	0.2137	0.2137
Schistosoma mansoni	smdr2	0.001	0.2137	0.2137
Echinococcus granulosus	multidrug resistance protein 1	0.0007	0.1198	0.1198
Echinococcus granulosus	ATP binding cassette sub family G	0.001	0.1931	0.1931
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.001	0.2137	0.5
Trypanosoma cruzi	ABC transporter, putative	0.001	0.1931	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.2137	1
Entamoeba histolytica	P-glycoprotein-2	0.001	0.2137	0.2137
Trichomonas vaginalis	ABC transporter, putative	0.001	0.2137	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	0	Cytotoxicity against human HeLa S3 cells after 120 hrs by MTT assay	ChEMBL.	17300856
IC50 (functional)	> 1000 ug ml-1	Antifungal activity against Candida albicans ATCC 10261 after 48 hrs by serial dilution microtiter plate method	ChEMBL.	17300856
IC50 (functional)	> 1000 ug ml-1	Bacteriostatic activity against Micrococcus luteus after 24 hrs by serial dilution microtiter plate method	ChEMBL.	17300856
IC50 (functional)	> 1000 ug ml-1	Bacteriostatic activity against Staphylococcus aureus ATCC 9144 after 24 hrs by serial dilution microtiter plate method	ChEMBL.	17300856
IC50 (functional)	> 1000 ug ml-1	Bacteriostatic activity against Salmonella typhimurium PCM 2180 after 24 hrs by serial dilution microtiter plate method	ChEMBL.	17300856
IC50 (functional)	> 1000 ug ml-1	Bacteriostatic activity against Escherichia coli ATCC 11775 after 24 hrs by serial dilution microtiter plate method	ChEMBL.	17300856
IC50 (functional)	> 1000 ug ml-1	Bacteriostatic activity against Proteus vulgaris ATCC 6380 after 24 hrs by serial dilution microtiter plate method	ChEMBL.	17300856
IC50 (functional)	> 1000 ug ml-1	Antifungal activity against Candida albicans ATCC 10261 after 48 hrs by serial dilution microtiter plate method	ChEMBL.	17300856
IC50 (functional)	> 1000 ug ml-1	Bacteriostatic activity against Escherichia coli ATCC 11775 after 24 hrs by serial dilution microtiter plate method	ChEMBL.	17300856
MIC (functional)	> 100 ug ml-1	Tuberculostatic activity against Mycobacterium tuberculosis H37Rv	ChEMBL.	17300856
MIC (functional)	> 100 ug ml-1	Tuberculostatic activity against Mycobacterium kansasii	ChEMBL.	17300856
MIC (functional)	> 100 ug ml-1	Tuberculostatic activity against Mycobacterium tuberculosis H37Rv	ChEMBL.	17300856

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: CHEMBL243641
PubChem: 16724609

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 434872