TDR Targets

Basic information

Technical information

TDR Targets ID: 1446161
Name: 4-methoxy-N-[(2-oxothiolan-3-yl)carbamothioyl ]benzamide
MW: 310.392 | Formula: C13H14N2O3S2
H donors: 2 H acceptors: 2 LogP: 2.56 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(=O)NC(=S)NC1CCSC1=O
InChi: 1S/C13H14N2O3S2/c1-18-9-4-2-8(3-5-9)11(16)15-13(19)14-10-6-7-20-12(10)17/h2-5,10H,6-7H2,1H3,(H2,14,15,16,19)
InChiKey: HXXOSNOXVZHPQT-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

4-methoxy-N-[(2-oxotetrahydrothiophen-3-yl)carbamothioyl]benzamide
4-methoxy-N-[[(2-oxo-3-tetrahydrothiophenyl)amino]-thioxomethyl]benzamide
N-[(2-ketotetrahydrothiophen-3-yl)thiocarbamoyl]-4-methoxy-benzamide
4-methoxy-N-{[(2-oxotetrahydro-3-thienyl)amino]carbonothioyl}benzamide
MLS000676843
SMR000271851
Oprea1_579875

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470

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
Schistosoma mansoni	aldo-keto reductase	0.016	0.4995	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.016	0.4995	0.4751
Loa Loa (eye worm)	oxidoreductase	0.016	0.4995	0.577
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0046	0.0465	0.0932
Onchocerca volvulus		0.016	0.4995	0.4968
Schistosoma mansoni	hypothetical protein	0.0043	0.0347	0.0596
Mycobacterium leprae	Conserved hypothetical protein	0.0114	0.3148	0.5922
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0046	0.0465	0.0835
Echinococcus multilocularis	aldo keto reductase	0.016	0.4995	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0046	0.0465	0.0835
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Trichomonas vaginalis	aldo/keto reductase, putative	0.016	0.4995	0.4751
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0046	0.0465	0.0255
Echinococcus granulosus	aldo keto reductase	0.016	0.4995	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0046	0.0465	0.0932
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0046	0.0465	0.0482
Plasmodium falciparum	aldo-keto reductase, putative	0.0046	0.0465	0.5
Giardia lamblia	Aldose reductase	0.016	0.4995	0.5
Loa Loa (eye worm)	oxidoreductase	0.016	0.4995	0.577
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.016	0.4995	0.577
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0046	0.0465	0.0255
Entamoeba histolytica	aldose reductase, putative	0.016	0.4995	1
Entamoeba histolytica	aldose reductase, putative	0.016	0.4995	1
Brugia malayi	NADH-dependent xylose reductase	0.0046	0.0465	0.0482
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.1662	0.1879
Leishmania major	prostaglandin f synthase, putative	0.016	0.4995	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.016	0.4995	1
Echinococcus multilocularis	aldo keto reductase	0.016	0.4995	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0347	0.0596
Schistosoma mansoni	potassium channel beta	0.0046	0.0465	0.0835
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Leishmania major	aldo-keto reductase-like protein	0.016	0.4995	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.016	0.4995	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0046	0.0465	0.0835
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.016	0.4995	1
Echinococcus multilocularis	aldo keto reductase	0.016	0.4995	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0046	0.0465	1
Brugia malayi	TAR-binding protein	0.0076	0.1662	0.1879
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0347	0.0695
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0046	0.0465	0.0482
Onchocerca volvulus		0.016	0.4995	0.4968
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.016	0.4995	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.016	0.4995	0.4751
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1662	0.3256
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.016	0.4995	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.016	0.4995	1
Brugia malayi	Pre-SET motif family protein	0.0251	0.8618	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1
Mycobacterium ulcerans	oxidoreductase	0.016	0.4995	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.016	0.4995	0.4751
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Brugia malayi	hypothetical protein	0.0043	0.0347	0.0344
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0053	0.0106
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.016	0.4995	1
Toxoplasma gondii	aldose reductase, putative	0.016	0.4995	1
Trichomonas vaginalis	set domain proteins, putative	0.0286	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.016	0.4995	1
Trypanosoma brucei	prostaglandin f synthase	0.016	0.4995	1
Echinococcus multilocularis	aldo keto reductase	0.016	0.4995	1
Loa Loa (eye worm)	oxidoreductase	0.016	0.4995	0.577
Echinococcus granulosus	aldehyde reductase	0.0114	0.3148	0.6302
Onchocerca volvulus		0.0046	0.0465	0.0415
Trypanosoma cruzi	aldo/keto reductase, putative	0.016	0.4995	1
Entamoeba histolytica	aldose reductase, putative	0.016	0.4995	1
Onchocerca volvulus		0.016	0.4995	0.4968
Onchocerca volvulus		0.016	0.4995	0.4968
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0347	0.0596
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1662	0.3256
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1662	0.3256
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.016	0.4995	0.577
Loa Loa (eye worm)	RNA binding protein	0.0076	0.1662	0.1879
Schistosoma mansoni	aldo-keto reductase	0.016	0.4995	1
Trypanosoma brucei	aldo-keto reductase, putative	0.016	0.4995	1
Echinococcus granulosus	aldo keto reductase	0.016	0.4995	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.4995	0.577
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.016	0.4995	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1662	0.3256
Toxoplasma gondii	aldo-keto reductase	0.0046	0.0465	0.0835
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Echinococcus granulosus	aldo keto reductase	0.016	0.4995	1
Echinococcus multilocularis	aldehyde reductase	0.0114	0.3148	0.6263
Onchocerca volvulus		0.016	0.4995	0.4968
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.1662	0.1879
Brugia malayi	RNA binding protein	0.0076	0.1662	0.1879
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1
Loa Loa (eye worm)	oxidoreductase	0.016	0.4995	0.577
Loa Loa (eye worm)	oxidoreductase	0.016	0.4995	0.577
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.1662	0.1879
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.8618	1
Giardia lamblia	Aldose reductase	0.016	0.4995	0.5
Trypanosoma cruzi	aldo-keto reductase	0.016	0.4995	1
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.1662	0.3256
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Schistosoma mansoni	pol-related	0.016	0.4995	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.016	0.4995	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.016	0.4995	0.577
Mycobacterium tuberculosis	Probable oxidoreductase	0.016	0.4995	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.016	0.4995	0.4751
Onchocerca volvulus		0.016	0.4995	0.4968
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.016	0.4995	0.577
Echinococcus granulosus	hypothetical protein	0.016	0.4995	1
Plasmodium falciparum	aldehyde reductase, putative	0.0046	0.0465	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.016	0.4995	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.016	0.4995	0.4751
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.016	0.4995	0.4751
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1662	0.3256
Plasmodium vivax	aldehyde reductase, putative	0.0046	0.0465	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.016	0.4995	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.1662	0.3328
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.016	0.4995	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 66 uM	PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	> 66 uM	PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.3548 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.2 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	21.3313 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1595388

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 1446161