TDR Targets

Basic information

Technical information

TDR Targets ID: 1453126
Name: N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3,4 -thiadiazol-2-ylsulfanyl)acetamide
MW: 309.364 | Formula: C12H11N3O3S2
H donors: 1 H acceptors: 3 LogP: 1.83 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc2c(c1)OCCO2)CSc1nncs1
InChi: 1S/C12H11N3O3S2/c16-11(6-19-12-15-13-7-20-12)14-8-1-2-9-10(5-8)18-4-3-17-9/h1-2,5,7H,3-4,6H2,(H,14,16)
InChiKey: HYRIUDWVAUBTLD-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

N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3,4-thiadiazol-2-ylthio)acetamide
N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamide
MLS000568611
SMR000154724
T5671547
ZINC03389466

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0254	0.0839
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0074	0.0167
Schistosoma mansoni	hypothetical protein	0.0032	0.0074	0.0245
Trypanosoma brucei	PAB1-binding protein , putative	0.0101	0.08	0.5
Schistosoma mansoni	bromodomain containing protein	0.0076	0.054	0.178
Loa Loa (eye worm)	transcription factor SMAD2	0.0235	0.2199	0.7256
Echinococcus granulosus	tar DNA binding protein	0.0314	0.3031	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0074	0.005
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.0985	0.3195
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0024	0.008
Trypanosoma cruzi	PAB1-binding protein , putative	0.0101	0.08	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.0494	0.1564
Schistosoma mansoni	patched 1	0.0051	0.0274	0.0902
Brugia malayi	RNA recognition motif domain containing protein	0.0314	0.3031	1
Brugia malayi	RNA binding protein	0.0314	0.3031	1
Echinococcus multilocularis	tar DNA binding protein	0.0314	0.3031	0.3014
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0074	0.0245
Echinococcus multilocularis	protein patched	0.0051	0.0274	0.025
Echinococcus granulosus	GPCR family 2	0.0032	0.0074	0.0167
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0349	0.0326
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.0985	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.0799	0.2503
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0314	0.3031	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0074	0.0245
Brugia malayi	TAR-binding protein	0.0314	0.3031	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.0274	0.025
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0045	0.0215	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0074	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0101	0.08	0.2638
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0799	0.2636
Schistosoma mansoni	hypothetical protein	0.0049	0.0254	0.0839
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0985	0.3249
Echinococcus multilocularis	expressed conserved protein	0.0112	0.0909	0.0887
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.0274	0.0829
Schistosoma mansoni	hypothetical protein	0.0032	0.0074	0.0245
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0074	0.005
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0274	0.0902
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.1004	0.3313
Leishmania major	hypothetical protein, conserved	0.0101	0.08	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.0799	0.2636
Echinococcus granulosus	expressed conserved protein	0.0112	0.0909	0.2943
Loa Loa (eye worm)	MH2 domain-containing protein	0.0235	0.2199	0.7256
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0634	0.2091
Loa Loa (eye worm)	TAR-binding protein	0.0314	0.3031	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0254	0.0839
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.0274	0.0829
Brugia malayi	Bromodomain containing protein	0.0046	0.0224	0.0569
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0464	0.153
Plasmodium vivax	ataxin-2 like protein, putative	0.0101	0.08	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0045	0.0215	0.0191
Schistosoma mansoni	tar DNA-binding protein	0.0314	0.3031	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0101	0.08	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.0494	0.0471
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.1519	0.1499
Schistosoma mansoni	hypothetical protein	0.0045	0.0215	0.0708
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0224	0.074
Brugia malayi	hypothetical protein	0.0065	0.0424	0.1241
Schistosoma mansoni	tar DNA-binding protein	0.0314	0.3031	1
Schistosoma mansoni	tar DNA-binding protein	0.0314	0.3031	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.0194	0.017
Schistosoma mansoni	hypothetical protein	0.0043	0.0194	0.0641
Brugia malayi	hypothetical protein	0.0043	0.0194	0.047
Brugia malayi	CHE-14 protein	0.0051	0.0274	0.0737
Schistosoma mansoni	tar DNA-binding protein	0.0314	0.3031	1
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.1519	0.4973
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0074	0.0068
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.0985	0.3126
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0194	0.0641
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.0799	0.2503
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0194	0.017
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.0194	0.0563
Brugia malayi	hypothetical protein	0.0101	0.08	0.2504
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0194	0.0565
Toxoplasma gondii	LsmAD domain-containing protein	0.0101	0.08	0.5
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0274	0.0902
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0394	0.1299
Plasmodium falciparum	ataxin-2 like protein, putative	0.0101	0.08	0.5
Brugia malayi	MH2 domain containing protein	0.0235	0.2199	0.7206
Plasmodium falciparum	ataxin-2 like protein, putative	0.0101	0.08	0.5
Schistosoma mansoni	hypothetical protein	0.0049	0.0254	0.0839
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0074	0.0068
Schistosoma mansoni	hypothetical protein	0.0032	0.0074	0.0245
Loa Loa (eye worm)	RNA binding protein	0.0314	0.3031	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0074	0.0167
Brugia malayi	Bromodomain containing protein	0.0091	0.0688	0.2129
Schistosoma mansoni	hypothetical protein	0.0069	0.0464	0.153
Schistosoma mansoni	hypothetical protein	0.0049	0.0254	0.0839
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0274	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0464	0.1376
Schistosoma mansoni	tar DNA-binding protein	0.0314	0.3031	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.0985	0.0963
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0279	0.0919
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0074	0.005

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.122 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	2.0596 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.581 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	16.3601 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)	30.1313 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 (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	89.1251 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)	= 100 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	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: CHEMBL1588337

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 1453126