TDR Targets

Basic information

Technical information

TDR Targets ID: 823733
Name: 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1 -(4-propylphenyl)sulfonylpiperidine
MW: 425.544 | Formula: C23H27N3O3S
H donors: 0 H acceptors: 4 LogP: 4.54 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1nnc(o1)c1cccc(c1)C
InChi: 1S/C23H27N3O3S/c1-3-5-18-8-10-21(11-9-18)30(27,28)26-14-12-19(13-15-26)22-24-25-23(29-22)20-7-4-6-17(2)16-20/h4,6-11,16,19H,3,5,12-15H2,1-2H3
InChiKey: DRJOQDYMTOSHST-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

4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-propylphenyl)sulfonyl-piperidine
C614-5820
NCGC00110921-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
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
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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	hypothetical protein	0.019	0.1459	0.1459
Loa Loa (eye worm)	hypothetical protein	0.019	0.1459	0.1459
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1125	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0267	0.0267
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.019	0.1459	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.1039	0.1039
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.019	0.1459	0.1415
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1039	0.1039
Onchocerca volvulus		0.019	0.1459	0.6163
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.019	0.1459	0.1459
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0272	0.0272
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0272	0.0272
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0254	0.0254
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0051	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0	0.5
Onchocerca volvulus		0.019	0.1459	0.6163
Echinococcus multilocularis	acetylcholinesterase	0.1125	1	1
Loa Loa (eye worm)	hypothetical protein	0.019	0.1459	0.1459
Loa Loa (eye worm)	hypothetical protein	0.1125	1	1
Onchocerca volvulus		0.019	0.1459	0.6163
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0098	0.0098
Schistosoma mansoni	acetylcholinesterase	0.019	0.1459	0.1415
Echinococcus multilocularis	para nitrobenzyl esterase	0.019	0.1459	0.1415
Brugia malayi	Carboxylesterase family protein	0.019	0.1459	0.1459
Onchocerca volvulus		0.019	0.1459	0.6163
Onchocerca volvulus		0.0286	0.2335	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.019	0.1459	0.1415
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0051	0.0012
Loa Loa (eye worm)	acetylcholinesterase 1	0.1125	1	1
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.2335	1
Schistosoma mansoni	hypothetical protein	0.0058	0.0254	0.0204
Echinococcus multilocularis	BC026374 protein (S09 family)	0.019	0.1459	0.1415
Loa Loa (eye worm)	hypothetical protein	0.019	0.1459	0.1459
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.019	0.1459	0.1415
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.7334	0.732
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1039	0.1039
Echinococcus multilocularis	neuroligin	0.019	0.1459	0.1415
Loa Loa (eye worm)	hypothetical protein	0.019	0.1459	0.1459
Schistosoma mansoni	hypothetical protein	0.0041	0.0098	0.0047
Leishmania major	hypothetical protein, conserved	0.003	0	0.5
Echinococcus granulosus	tumor protein p63	0.0408	0.3449	0.3423
Echinococcus granulosus	acetylcholinesterase	0.1125	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.019	0.1459	0.1425
Onchocerca volvulus		0.0058	0.0254	0.0888
Loa Loa (eye worm)	hypothetical protein	0.1125	1	1
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.233	0.23
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.2018	0.2018
Brugia malayi	Carboxylesterase family protein	0.019	0.1459	0.1459
Brugia malayi	hypothetical protein	0.0286	0.233	0.233
Schistosoma mansoni	neuroligin 3 (S09 family)	0.019	0.1459	0.1415
Schistosoma mansoni	BC026374 protein (S09 family)	0.019	0.1459	0.1415
Echinococcus granulosus	acetylcholinesterase	0.1125	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0267	0.0217
Brugia malayi	Carboxylesterase family protein	0.019	0.1459	0.1459
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.1125	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.019	0.1459	0.1425
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.7334	0.732
Echinococcus multilocularis	tumor protein p63	0.0408	0.3449	0.3415
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.7334	0.7323
Mycobacterium ulcerans	carboxylesterase, LipT	0.019	0.1459	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0051	0.0051
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.233	0.2291
Echinococcus multilocularis	carboxylesterase 5A	0.1125	1	1
Loa Loa (eye worm)	carboxylesterase	0.1125	1	1
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0254	0.0204
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0272	0.0272
Onchocerca volvulus		0.006	0.0267	0.0947
Brugia malayi	Carboxylesterase family protein	0.019	0.1459	0.1459
Loa Loa (eye worm)	hypothetical protein	0.006	0.0272	0.0272
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.019	0.1459	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.019	0.1459	0.1415
Brugia malayi	Pre-SET motif family protein	0.0251	0.2018	0.2018
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.019	0.1459	0.1459
Loa Loa (eye worm)	hypothetical protein	0.019	0.1459	0.1459
Loa Loa (eye worm)	carboxylesterase	0.019	0.1459	0.1459
Echinococcus granulosus	carboxylesterase 5A	0.1125	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.019	0.1459	0.5
Brugia malayi	Carboxylesterase family protein	0.1125	1	1
Loa Loa (eye worm)	hypothetical protein	0.0286	0.233	0.233
Loa Loa (eye worm)	carboxylesterase	0.019	0.1459	0.1459
Onchocerca volvulus		0.019	0.1459	0.6163
Brugia malayi	Pre-SET motif family protein	0.0036	0.0051	0.0051
Plasmodium vivax	SET domain protein, putative	0.0036	0.0051	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.019	0.1459	0.1425
Echinococcus granulosus	neuroligin	0.019	0.1459	0.1425
Schistosoma mansoni	gliotactin	0.019	0.1459	0.1415

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.5481 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.4668 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)	7.9433 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	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: CHEMBL1594066
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 823733