TDR Targets

Basic information

Technical information

TDR Targets ID: 1495675
Name: N-(2-methylsulfanylphenyl)-2-[[5-(phenoxymeth yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
MW: 387.476 | Formula: C18H17N3O3S2
H donors: 1 H acceptors: 3 LogP: 3.51 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CSc1ccccc1NC(=O)CSc1nnc(o1)COc1ccccc1
InChi: 1S/C18H17N3O3S2/c1-25-15-10-6-5-9-14(15)19-16(22)12-26-18-21-20-17(24-18)11-23-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,22)
InChiKey: IXHOSLGXWSJSKW-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-(methylthio)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio]acetamide
N-(2-methylsulfanylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamide
BAS 13407455
ZINC04519855
STK218784

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0452	0.3801
Brugia malayi	Cytochrome P450 family protein	0.0014	0.119	0.0773
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0452	0.3801
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0452	0.3801
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0452	0.3801
Schistosoma mansoni	transcription factor LCR-F1	0.0043	1	1
Entamoeba histolytica	hypothetical protein	0.0043	1	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0.0452	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0452	0.3801
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0.0452	0.5
Leishmania major	cytochrome p450-like protein	0.0014	0.119	0.5
Brugia malayi	Cytochrome P450 family protein	0.0014	0.119	0.0773
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0014	0.119	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0452	0.3801
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0452	0.3801
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0452	0.3801
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0.119	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0452	0.3801
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0452	0.3801
Entamoeba histolytica	hypothetical protein	0.0043	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0452	0.3801
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0452	0.3801
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0.119	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	1	1
Onchocerca volvulus		0.0011	0.0452	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0014	0.119	1
Entamoeba histolytica	hypothetical protein	0.0043	1	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.119	1
Entamoeba histolytica	hypothetical protein	0.0043	1	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0.0452	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0452	0.3801
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0452	0.3801
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0452	0.3801
Schistosoma mansoni	hypothetical protein	0.0043	1	1
Trypanosoma brucei	cytochrome P450, putative	0.0014	0.119	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.119	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0452	0.3801

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.6573 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)	11.5821 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)	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: CHEMBL1702627

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 1495675