TDR Targets

Basic information

Technical information

TDR Targets ID: 1268404
Name: [3-(morpholine-4-carbothioyl)phenyl] 4-methox ybenzenesulfonate
MW: 393.477 | Formula: C18H19NO5S2
H donors: 0 H acceptors: 2 LogP: 2.68 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)S(=O)(=O)Oc1cccc(c1)C(=S)N1CCOCC1
InChi: 1S/C18H19NO5S2/c1-22-15-5-7-17(8-6-15)26(20,21)24-16-4-2-3-14(13-16)18(25)19-9-11-23-12-10-19/h2-8,13H,9-12H2,1H3
InChiKey: AYCMQAXSSYRION-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-methoxybenzenesulfonic acid [3-(morpholino-thioxomethyl)phenyl] ester
4-methoxybenzenesulfonic acid [3-(morpholine-4-carbothioyl)phenyl] ester
(3-morpholin-4-ylcarbothioylphenyl) 4-methoxybenzenesulfonate
A3089/0130729
ZINC02960334

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642

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
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0368	1
Brugia malayi	conserved hypotetical protein	0.0049	0.4492	0.4113
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0103	1	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0049	0.4492	0.4236
Schistosoma mansoni	nuclear hormone receptor	0.0049	0.4492	0.445
Onchocerca volvulus	Bile acid receptor homolog	0.0103	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Schistosoma mansoni	cpg binding protein	0.0035	0.3077	0.3024
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.3077	0.259
Schistosoma mansoni	retinoic acid receptor RXR	0.0103	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0103	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0103	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0368	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Brugia malayi	steroid hormone receptor	0.0103	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0103	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0049	0.4492	0.4236
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0368	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0103	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0103	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0368	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0103	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0049	0.4492	0.4236
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0055	0.5082	0.5044
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Onchocerca volvulus		0.0049	0.4492	0.2044
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0103	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0049	0.4492	0.4236
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0368	1
Brugia malayi	Steroid receptor seven-up type 2	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0103	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0049	0.4492	0.4104
Schistosoma mansoni	nuclear receptor	0.0049	0.4492	0.445
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0368	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0049	0.4492	0.445
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0103	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0103	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0049	0.4492	0.4236
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0103	1	1
Brugia malayi	nuclear receptor NHR-88	0.0049	0.4492	0.4113
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0103	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0103	1	1
Brugia malayi	hypothetical protein	0.0049	0.4492	0.4113
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0368	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0103	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0103	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0103	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0049	0.4492	0.445
Schistosoma mansoni	RAR-like nuclear receptor	0.0103	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0103	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0103	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0368	1
Trichomonas vaginalis	helicase, putative	0.0008	0.0368	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.6211	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0103	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0368	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0103	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0049	0.4492	0.2044
Brugia malayi	hypothetical protein	0.0055	0.5082	0.4743
Loa Loa (eye worm)	hypothetical protein	0.0055	0.5082	0.4736
Onchocerca volvulus		0.0049	0.4492	0.2044
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0103	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0103	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0055	0.5082	0.4743
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0049	0.4492	0.4113
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0055	0.5082	0.5044
Onchocerca volvulus	Protein ultraspiracle homolog	0.0103	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0368	1
Brugia malayi	Nuclear hormone receptor E75	0.0049	0.4492	0.4113
Onchocerca volvulus		0.0103	1	1
Schistosoma mansoni	cpg binding protein	0.0037	0.3277	0.3225
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0103	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0368	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0103	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0049	0.4492	0.4236
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0103	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0049	0.4492	0.445
Echinococcus multilocularis	cpg binding protein	0.0037	0.3277	0.2964
Brugia malayi	nuclear hormone receptor	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0103	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0368	1
Loa Loa (eye worm)	DR-78	0.0049	0.4492	0.4104
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0103	1	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0049	0.4492	0.4113
Brugia malayi	photoreceptor-specific nuclear receptor	0.0103	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Schistosoma mansoni	nuclear receptor	0.0049	0.4492	0.445
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0444	0.0371
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0049	0.4492	0.4236
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0049	0.4492	0.4236
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0049	0.4492	0.4236
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0103	1	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0049	0.4492	0.4236
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0055	0.5082	0.4853
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.5082	0.4736
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0103	1	1
Brugia malayi	hypothetical protein	0.0049	0.4492	0.4113
Loa Loa (eye worm)	nuclear hormone receptor	0.0049	0.4492	0.4104
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0368	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0368	1
Echinococcus multilocularis	FTZ F1 alpha	0.0103	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0049	0.4492	0.4113
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0103	1	1
Brugia malayi	hypothetical protein	0.0055	0.5082	0.4743
Brugia malayi	tailless protein	0.0049	0.4492	0.4113
Schistosoma mansoni	cpg binding protein	0.0037	0.3277	0.3225
Brugia malayi	nuclear receptor RXR	0.0055	0.5082	0.4743
Brugia malayi	nuclear receptor RXR	0.0049	0.4492	0.4113
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0658	0.0223
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Schistosoma mansoni	thyroid hormone receptor	0.0103	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0055	0.5082	0.4743
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.5082	0.4736
Brugia malayi	CXXC zinc finger family protein	0.0035	0.3077	0.2601
Brugia malayi	nuclear receptor NHR-67	0.0049	0.4492	0.4113
Echinococcus granulosus	cpg binding protein	0.0037	0.3277	0.2964
Schistosoma mansoni	coup transcription factor	0.0103	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0368	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0103	1	1
Schistosoma mansoni	zinc finger protein	0.0049	0.4492	0.445
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0049	0.4492	0.4236
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0103	1	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0049	0.4492	0.4236
Loa Loa (eye worm)	hypothetical protein	0.0055	0.5082	0.4736
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0049	0.4492	0.2044
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4492	0.4104
Loa Loa (eye worm)	hypothetical protein	0.0055	0.5082	0.4736
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0103	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0055	0.5082	0.4736
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0049	0.4492	0.4104
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0055	0.5082	0.4853
Brugia malayi	nuclear receptor NHR-88	0.0103	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0049	0.4492	0.4113
Schistosoma mansoni	nuclear hormone receptor	0.0049	0.4492	0.445
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0103	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0103	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0049	0.4492	0.4113
Brugia malayi	ecdysone receptor	0.0049	0.4492	0.4113
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0658	0.0223
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.7004	0.6981
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Brugia malayi	nuclear hormone receptor	0.0049	0.4492	0.4113
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0368	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0368	1
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference

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: CHEMBL1378757

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 1268404