TDR Targets

Basic information

Technical information

TDR Targets ID: 1571860
Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ox oethyl] 2-chloro-5-morpholin-4-ylsulfonylbenz oate
MW: 494.967 | Formula: C18H23ClN2O8S2
H donors: 0 H acceptors: 6 LogP: 0.28 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(C1CCS(=O)(=O)C1)C)COC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCOCC1
InChi: 1S/C18H23ClN2O8S2/c1-20(13-4-9-30(24,25)12-13)17(22)11-29-18(23)15-10-14(2-3-16(15)19)31(26,27)21-5-7-28-8-6-21/h2-3,10,13H,4-9,11-12H2,1H3
InChiKey: PSBIKHHTPVTATA-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

[2-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-oxo-ethyl] 2-chloro-5-morpholinosulfonyl-benzoate
2-chloro-5-morpholinosulfonylbenzoic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester
2-chloro-5-morpholinosulfonyl-benzoic acid [2-[(1,1-diketothiolan-3-yl)-methyl-amino]-2-keto-ethyl] ester
[2-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-oxo-ethyl] 2-chloro-5-morpholin-4-ylsulfonyl-benzoate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0087	0.4427	0.4427
Loa Loa (eye worm)	hypothetical protein	0.0087	0.4427	0.4427
Brugia malayi	Steroid receptor seven-up type 2	0.0087	0.4427	0.4427
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0046	0.0474	0.1071
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0087	0.4427	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0087	0.4427	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0474	0.0474
Brugia malayi	ecdysteroid receptor	0.0087	0.4427	0.4427
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0087	0.4427	0.4427
Loa Loa (eye worm)	hypothetical protein	0.0087	0.4427	0.4427
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0087	0.4427	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0474	0.0474
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0087	0.4427	1
Onchocerca volvulus		0.0087	0.4427	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0087	0.4427	1
Brugia malayi	nuclear hormone receptor	0.0087	0.4427	0.4427
Brugia malayi	nuclear receptor RXR	0.0046	0.0474	0.0474
Brugia malayi	photoreceptor-specific nuclear receptor	0.0087	0.4427	0.4427
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0087	0.4427	0.4427
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0087	0.4427	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0087	0.4427	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0087	0.4427	0.4427
Loa Loa (eye worm)	hypothetical protein	0.0087	0.4427	0.4427
Schistosoma mansoni	coup transcription factor	0.0087	0.4427	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0087	0.4427	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0087	0.4427	0.4427
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0087	0.4427	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0087	0.4427	0.4427
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0087	0.4427	0.4427
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0087	0.4427	0.4427
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0087	0.4427	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0087	0.4427	1
Brugia malayi	steroid hormone receptor	0.0087	0.4427	0.4427
Echinococcus granulosus	ecdysone induced protein 78C	0.0087	0.4427	1
Brugia malayi	hypothetical protein	0.0046	0.0474	0.0474
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0087	0.4427	0.4427
Loa Loa (eye worm)	hypothetical protein	0.0087	0.4427	0.4427
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0087	0.4427	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0046	0.0474	0.1071
Brugia malayi	Nuclear hormone receptor-like 1	0.0046	0.0474	0.0474
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0087	0.4427	0.4427
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0046	0.0474	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0087	0.4427	0.4427
Schistosoma mansoni	thyroid hormone receptor	0.0087	0.4427	1
Schistosoma mansoni	nuclear hormone receptor	0.0087	0.4427	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0087	0.4427	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0087	0.4427	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0046	0.0474	0.0474
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0087	0.4427	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0087	0.4427	1
Schistosoma mansoni	thyroid hormone receptor	0.0087	0.4427	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0087	0.4427	1
Brugia malayi	nuclear receptor NHR-88	0.0087	0.4427	0.4427
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0087	0.4427	0.4427
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0087	0.4427	1
Loa Loa (eye worm)	steroid hormone receptor	0.0087	0.4427	0.4427
Brugia malayi	Nuclear hormone receptor-like 1	0.0046	0.0474	0.0474
Echinococcus multilocularis	FTZ F1 alpha	0.0087	0.4427	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0087	0.4427	0.4427
Schistosoma mansoni	retinoic acid receptor RXR	0.0087	0.4427	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0087	0.4427	0.4427
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0087	0.4427	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0046	0.0474	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0087	0.4427	0.4427
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0474	0.0474
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0087	0.4427	0.4427
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0087	0.4427	0.4427
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0087	0.4427	1
Loa Loa (eye worm)	hypothetical protein	0.0087	0.4427	0.4427
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0087	0.4427	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0087	0.4427	1
Echinococcus granulosus	FTZ F1 alpha	0.0087	0.4427	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0087	0.4427	0.4427
Onchocerca volvulus	Bile acid receptor homolog	0.0087	0.4427	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0474	0.0474
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0087	0.4427	0.4427
Schistosoma mansoni	RAR-like nuclear receptor	0.0087	0.4427	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0474	0.0474
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0087	0.4427	0.4427
Loa Loa (eye worm)	hypothetical protein	0.0087	0.4427	0.4427
Brugia malayi	Nuclear hormone receptor-like 1	0.0087	0.4427	0.4427
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0087	0.4427	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0087	0.4427	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Brugia malayi	hypothetical protein	0.0046	0.0474	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0087	0.4427	0.4427
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0087	0.4427	0.4427

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	11.6891 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)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
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: CHEMBL1897200

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1571860