TDR Targets

Basic information

Technical information

TDR Targets ID: 1409698
Name: 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2 -yl]sulfanyl]-1-piperidin-1-ylethanone
MW: 363.431 | Formula: C17H21N3O4S
H donors: 0 H acceptors: 3 LogP: 2.57 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)ccc1c1nnc(o1)SCC(=O)N1CCCCC1
InChi: 1S/C17H21N3O4S/c1-22-12-6-7-13(14(10-12)23-2)16-18-19-17(24-16)25-11-15(21)20-8-4-3-5-9-20/h6-7,10H,3-5,8-9,11H2,1-2H3
InChiKey: QHVPANCOGPZVOR-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-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-piperidyl)ethanone
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(1-piperidyl)ethanone
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-1-piperidino-ethanone
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-yl-ethanone
ZINC00929421
2-[5-(2,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
ASN 04392468
SMR000003324
MLS000030659

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873

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
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0471	0.3109	0.5196
Brugia malayi	Nuclear hormone receptor-like 1	0.0249	0.0101	0.0325
Brugia malayi	nuclear hormone receptor	0.0471	0.3109	1
Loa Loa (eye worm)	hypothetical protein	0.0471	0.3109	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0471	0.3109	1
Mycobacterium ulcerans	glutamine synthetase GlnA1	0.0435	0.2623	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0471	0.3109	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.0601	0.0505
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0471	0.3109	1
Loa Loa (eye worm)	hypothetical protein	0.0471	0.3109	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0471	0.3109	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0471	0.3109	0.3039
Echinococcus multilocularis	tumor protein p63	0.0408	0.226	0.2182
Brugia malayi	Nuclear hormone receptor-like 1	0.0249	0.0101	0.0325
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0471	0.3109	1
Echinococcus granulosus	glutamine synthetase	0.0676	0.5891	1
Echinococcus granulosus	tumor protein p63	0.0408	0.226	0.373
Trypanosoma cruzi	glutamine synthetase, putative	0.0676	0.5891	0.5
Trypanosoma brucei	glutamine synthetase, putative	0.0676	0.5891	0.5
Brugia malayi	hypothetical protein	0.0249	0.0101	0.0325
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0471	0.3109	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0471	0.3109	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0471	0.3109	0.5196
Leishmania major	glutamine synthetase, putative	0.0676	0.5891	0.5
Loa Loa (eye worm)	hypothetical protein	0.0286	0.0601	0.1662
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0471	0.3109	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0471	0.3109	0.5196
Brugia malayi	steroid hormone receptor	0.0471	0.3109	1
Loa Loa (eye worm)	Gln-2 protein	0.0435	0.2623	0.8382
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0471	0.3109	0.3039
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0471	0.3109	1
Brugia malayi	hypothetical protein	0.0286	0.0601	0.1933
Schistosoma mansoni	RAR-like nuclear receptor	0.0471	0.3109	0.5196
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0471	0.3109	1
Echinococcus multilocularis	glutamine synthetase	0.0676	0.5891	0.5849
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0471	0.3109	0.5196
Echinococcus granulosus	ecdysone induced protein 78C	0.0471	0.3109	0.5196
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0471	0.3109	0.3039
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0471	0.3109	1
Loa Loa (eye worm)	hypothetical protein	0.0471	0.3109	1
Loa Loa (eye worm)	hypothetical protein	0.0471	0.3109	1
Plasmodium falciparum	glutamine synthetase, putative	0.0435	0.2623	0.5
Mycobacterium tuberculosis	Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II)	0.0435	0.2623	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0471	0.3109	1
Schistosoma mansoni	coup transcription factor	0.0471	0.3109	0.5196
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0471	0.3109	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0471	0.3109	0.5196
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0471	0.3109	0.5196
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0471	0.3109	0.5196
Loa Loa (eye worm)	hypothetical protein	0.0471	0.3109	1
Loa Loa (eye worm)	steroid hormone receptor	0.0471	0.3109	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0471	0.3109	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0471	0.3109	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0471	0.3109	0.5196
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0471	0.3109	1
Brugia malayi	nuclear receptor NHR-88	0.0471	0.3109	1
Onchocerca volvulus		0.0471	0.3109	1
Loa Loa (eye worm)	hypothetical protein	0.0471	0.3109	1
Schistosoma mansoni	thyroid hormone receptor	0.0471	0.3109	0.5196
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0471	0.3109	0.3039
Brugia malayi	nuclear receptor RXR	0.0249	0.0101	0.0325
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0471	0.3109	0.3039
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0471	0.3109	0.5196
Mycobacterium leprae	PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II)	0.0435	0.2623	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0471	0.3109	0.5196
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0471	0.3109	0.3039
Brugia malayi	Steroid receptor seven-up type 2	0.0471	0.3109	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0471	0.3109	0.5196
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0471	0.3109	0.5196
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0471	0.3109	0.5196
Schistosoma mansoni	glutamine synthetase 1 2 (glutamate-amonia ligase) (gs)	0.0676	0.5891	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0471	0.3109	0.5196
Brugia malayi	photoreceptor-specific nuclear receptor	0.0471	0.3109	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0471	0.3109	0.5196
Schistosoma mansoni	thyroid hormone receptor	0.0471	0.3109	0.5196
Loa Loa (eye worm)	hypothetical protein	0.0471	0.3109	1
Echinococcus multilocularis	FTZ F1 alpha	0.0471	0.3109	0.3039
Brugia malayi	hypothetical protein	0.0249	0.0101	0.0325
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0471	0.3109	1
Onchocerca volvulus	Bile acid receptor homolog	0.0471	0.3109	1
Schistosoma mansoni	nuclear hormone receptor	0.0471	0.3109	0.5196
Brugia malayi	Nuclear hormone receptor-like 1	0.0471	0.3109	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0471	0.3109	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0471	0.3109	0.3039
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0471	0.3109	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0471	0.3109	1
Mycobacterium ulcerans	glutamine synthetase	0.0435	0.2623	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0471	0.3109	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0471	0.3109	0.5196
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.0601	0.0864
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0471	0.3109	1
Toxoplasma gondii	glutamine synthetase, type I, putative	0.0435	0.2623	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0471	0.3109	0.3039
Plasmodium vivax	glutamine synthetase, putative	0.0435	0.2623	0.5
Loa Loa (eye worm)	hypothetical protein	0.0471	0.3109	1
Brugia malayi	ecdysteroid receptor	0.0471	0.3109	1
Trypanosoma cruzi	glutamine synthetase, putative	0.0676	0.5891	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0037 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)	= 1.7783 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
Potency (functional)	5.1735 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)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 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)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638]	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 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: CHEMBL1548220

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1409698