TDR Targets

Basic information

Technical information

TDR Targets ID: 1069367
Name: (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-meth ylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
MW: 366.303 | Formula: C15H21Cl2NO3S
H donors: 0 H acceptors: 2 LogP: 3.64 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(C[C@H]1COCCS(=O)(=O)N1Cc1ccc(c(c1)Cl)Cl)C
InChi: 1S/C15H21Cl2NO3S/c1-11(2)7-13-10-21-5-6-22(19,20)18(13)9-12-3-4-14(16)15(17)8-12/h3-4,8,11,13H,5-7,9-10H2,1-2H3/t13-/m0/s1
InChiKey: VNNXPRYVPVRUKC-ZDUSSCGKSA-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

(6S)-5-[(3,4-dichlorophenyl)methyl]-6-isobutyl-1,4,5-oxathiazepane 4,4-dioxide
(6S)-5-(3,4-dichlorobenzyl)-6-isobutyl-1,4,5-oxathiazepane 4,4-dioxide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	Rap guanine nucleotide exchange factor (GEF) 4	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)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	N-terminal motif family protein	Get druggable targets OG5_131726	All targets in OG5_131726
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131726	All targets in OG5_131726
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	Get druggable targets OG5_131726	All targets in OG5_131726
Brugia malayi	MH2 domain containing protein	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
Schistosoma mansoni	jumonji domain containing protein	0.0021	0.0109	0.0341
Echinococcus multilocularis	survival motor neuron protein 1	0.0253	0.5056	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0021	0.0109	0.0125
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	0.6327	0.6165
Brugia malayi	PHD-finger family protein	0.0021	0.0115	0.0131
Schistosoma mansoni	survival motor neuron protein	0.0052	0.077	0.2405
Plasmodium vivax	SET domain protein, putative	0.0061	0.0973	0.9408
Loa Loa (eye worm)	hepatopoietin HPO2	0.0034	0.0386	0.0441
Onchocerca volvulus		0.0052	0.077	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0421	0.0482
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0209	0.4112	0.8134
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0115	0.006
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0421	0.0832
Schistosoma mansoni	protein phosphatase 2C	0.0021	0.0109	0.0341
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	0.4307	0.4056
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0421	0.0482
Leishmania major	hypothetical protein, conserved	0.0035	0.0421	1
Toxoplasma gondii	Erv1 / Alr family protein	0.0034	0.0386	0.3016
Brugia malayi	Augmenter of liver regeneration	0.0034	0.0386	0.0441
Brugia malayi	hypothetical protein	0.0016	0.001	0.0012
Onchocerca volvulus	Alhambra homolog	0.0064	0.1027	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0253	0.5056	0.5781
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1027	0.1175
Echinococcus multilocularis	lysine specific demethylase 5A	0.0077	0.1313	0.2596
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0421	0.0482
Echinococcus granulosus	peregrin	0.0064	0.1027	0.2032
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0197	0.0225
Brugia malayi	Pre-SET motif family protein	0.0061	0.0973	0.1113
Brugia malayi	hypothetical protein	0.0025	0.0197	0.0225
Treponema pallidum	fructose-bisphosphate aldolase	0.0313	0.6327	0.5
Brugia malayi	jmjC domain containing protein	0.0209	0.4112	0.4702
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0209	0.4112	0.8134
Echinococcus granulosus	JmjC domain containing protein 4	0.0021	0.0109	0.0216
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.4463	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	0.6327	0.6165
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0381	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1996	0.2282
Brugia malayi	jmjC domain containing protein	0.0021	0.0109	0.0125
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0021	0.0115	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0973	0.1113
Brugia malayi	beta-lactamase family protein	0.0035	0.0421	0.0482
Loa Loa (eye worm)	PHD-finger family protein	0.0064	0.1027	0.1175
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	0.6327	0.6165
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0034	0.0386	0.8867
Onchocerca volvulus		0.0061	0.0973	0.0576
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0421	1
Echinococcus granulosus	jumonji domain containing 1A	0.0021	0.0109	0.0216
Echinococcus granulosus	PHD finger protein rhinoceros	0.0064	0.1027	0.2032
Brugia malayi	F/Y-rich N-terminus family protein	0.0023	0.0162	0.0186
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0021	0.0109	0.0216
Loa Loa (eye worm)	jmjC domain-containing protein	0.0021	0.0109	0.0125
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0077	0.1313	0.4102
Loa Loa (eye worm)	hypothetical protein	0.0218	0.4307	0.4924
Toxoplasma gondii	PHD-finger domain-containing protein	0.0021	0.0115	0.006
Echinococcus multilocularis	lysine specific demethylase 6a	0.0021	0.0109	0.0216
Schistosoma mansoni	hypothetical protein	0.0033	0.0381	0.1192
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0427	0.8746	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0313	0.6327	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0421	0.1315
Toxoplasma gondii	PHD-finger domain-containing protein	0.0064	0.1027	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	0.6327	0.6165
Loa Loa (eye worm)	jmjC domain-containing protein	0.0077	0.1313	0.1501
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0061	0.0973	0.3041
Schistosoma mansoni	jumonji domain containing protein	0.0166	0.32	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0064	0.1027	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0421	0.0482
Plasmodium vivax	hypothetical protein, conserved	0.0064	0.1027	1
Echinococcus granulosus	survival motor neuron protein 1	0.0253	0.5056	1
Echinococcus granulosus	lysine specific demethylase 6a	0.0021	0.0109	0.0216
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0197	0.0952
Schistosoma mansoni	hypothetical protein	0.0064	0.1027	0.3211
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0421	0.0482
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0034	0.0386	0.3016
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	0.6327	0.6165
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0973	0.3041
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.2737	0.3129
Schistosoma mansoni	phosphatidylserine receptor	0.0021	0.0109	0.0341
Brugia malayi	jmjC domain containing protein	0.0021	0.0109	0.0125
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0061	0.0973	0.9408
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0421	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0061	0.0973	0.1925
Schistosoma mansoni	phd/f-box containing protein	0.0021	0.0109	0.0341
Brugia malayi	jmjC domain containing protein	0.0021	0.0109	0.0125
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0064	0.1027	0.3211
Echinococcus granulosus	histone lysine methyltransferase setb	0.0061	0.0973	0.1925
Brugia malayi	PHD-finger family protein	0.0064	0.1027	0.1175
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0034	0.0386	0.8867
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	0.6327	0.6165
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0115	0.0131
Brugia malayi	hypothetical protein	0.0253	0.5056	0.5781
Brugia malayi	MH2 domain containing protein	0.0144	0.2737	0.3129
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0021	0.0115	0.0177
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0197	0.2799
Brugia malayi	hypothetical protein	0.0035	0.0421	0.0481
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0421	0.0482
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0421	0.0834
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0197	0.2799
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0973	0.3041
Brugia malayi	jmjC domain containing protein	0.0077	0.1313	0.1501
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0421	0.3402
Toxoplasma gondii	WD domain, G-beta repeat-containing protein	0.0021	0.0115	0.006
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0421	0.0832
Brugia malayi	N-terminal motif family protein	0.0218	0.4307	0.4924
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0421	0.1317
Loa Loa (eye worm)	jmjC domain-containing protein	0.0132	0.2471	0.2825
Schistosoma mansoni	hypothetical protein	0.0021	0.0115	0.0358
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0021	0.0109	0.0341
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0973	0.3041
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0021	0.0109	0.0216
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.077	0.088
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0064	0.1027	0.2032
Echinococcus multilocularis	JmjC domain containing protein 4	0.0021	0.0109	0.0216
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0197	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0109	0.0125
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	0.6327	0.6165
Leishmania major	hypothetical protein, conserved	0.0034	0.0386	0.8867
Echinococcus multilocularis	jumonji domain containing protein	0.0089	0.1558	0.3082
Loa Loa (eye worm)	jmjC domain-containing protein	0.0021	0.0109	0.0125
Leishmania major	hypothetical protein, conserved	0.0025	0.0197	0.2799
Schistosoma mansoni	hypothetical protein	0.0052	0.077	0.2405
Plasmodium falciparum	conserved Plasmodium membrane protein, unknown function	0.0021	0.0115	0.006
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0077	0.1313	0.4102
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0023	0.0162	0.0508
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0153	0.2922	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.071	0.0812
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0034	0.0386	0.8867
Brugia malayi	Bromodomain containing protein	0.0064	0.1027	0.1175
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0421	0.0834
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0421	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0059	0.0925	0.183
Giardia lamblia	Fructose-bisphosphate aldolase	0.0313	0.6327	1
Plasmodium falciparum	phd finger protein, putative	0.0064	0.1027	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0421	0.1315
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0421	0.0482
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.071	0.0812
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0061	0.0973	0.1925
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0381	0.0436
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0197	0.0952
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0034	0.0386	0.8867
Toxoplasma gondii	Erv1 / Alr family protein	0.0034	0.0386	0.3016
Echinococcus granulosus	phd:f box containing protein	0.0021	0.0109	0.0216
Echinococcus multilocularis	peregrin	0.0064	0.1027	0.2032
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0197	0.0952
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0421	0.1317
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0034	0.0386	0.3016
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0034	0.0386	0.0764
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0421	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0109	0.0125
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0034	0.0386	0.0764
Brugia malayi	jmjC domain containing protein	0.0021	0.0109	0.0125
Echinococcus granulosus	jumonji domain containing protein	0.0089	0.1558	0.3082
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0421	0.0482
Echinococcus granulosus	lysine specific demethylase 5A	0.0077	0.1313	0.2596
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.071	0.0812
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0153	0.2922	0.6188
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0313	0.6327	1
Brugia malayi	Pre-SET motif family protein	0.0427	0.8746	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0421	0.3402
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0153	0.2922	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	0.6327	0.6165
Loa Loa (eye worm)	hypothetical protein	0.0049	0.071	0.0812
Brugia malayi	beta-lactamase	0.0035	0.0421	0.0482
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.2737	0.3129
Echinococcus multilocularis	jumonji domain containing 1A	0.0021	0.0109	0.0216
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0197	0.2799
Brugia malayi	beta-lactamase family protein	0.0035	0.0421	0.0482
Echinococcus multilocularis	phd:f box containing protein	0.0021	0.0109	0.0216
Brugia malayi	AF-10 protein	0.0021	0.0115	0.0131

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 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)	14.1254 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	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)	31.6228 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 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

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: CHEMBL1866693

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 1069367