Detailed information for compound 1440045

Basic information

Technical information
  • TDR Targets ID: 1440045
  • Name: 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxa diazol-2-yl]sulfanyl]-1-phenylethanone
  • MW: 354.423 | Formula: C19H18N2O3S
  • H donors: 0 H acceptors: 3 LogP: 4.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(OCc2nnc(o2)SCC(=O)c2ccccc2)cc(c1)C
  • InChi: 1S/C19H18N2O3S/c1-13-8-14(2)10-16(9-13)23-11-18-20-21-19(24-18)25-12-17(22)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
  • InChiKey: GPYLORPUSXOCPW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-ethanone
  • 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]-1-phenylethanone
  • 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]-1-phenyl-ethanone
  • MLS000032376
  • 2-[5-(3,5-Dimethyl-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-phenyl-ethanone
  • ASN 03323607
  • SMR000002206
  • ZINC00876035

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 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
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0034 0.0264 0.073
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0034 0.0264 0.0264
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0085 0.0882 0.1842
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0309 0.3619 1
Brugia malayi proteasome subunit alpha type 1 0.0034 0.0264 0.073
Brugia malayi follicle stimulating hormone receptor 0.028 0.3258 0.9002
Echinococcus multilocularis proteasome subunit alpha type 6 0.0034 0.0264 0.0264
Schistosoma mansoni proteasome subunit alpha 2 (T01 family) 0.0034 0.0264 0.0264
Echinococcus granulosus proteasome subunit beta type 7 0.0034 0.0264 0.0264
Brugia malayi Proteasome A-type and B-type family protein 0.0309 0.3619 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0085 0.0882 0.0882
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0309 0.3619 0.3619
Echinococcus granulosus proteasome prosome macropain 0.0309 0.3619 0.3619
Brugia malayi proteasome subunit alpha type 2 0.0034 0.0264 0.073
Plasmodium vivax proteasome subunit beta type-5, putative 0.0309 0.3619 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0085 0.0882 0.1842
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0059 0.0567 0.0904
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0034 0.0264 0.0264
Echinococcus granulosus proteasome subunit beta type 6 0.0034 0.0264 0.0264
Loa Loa (eye worm) proteasome subunit beta type 2 0.0059 0.0567 0.1568
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0034 0.0264 0.0264
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0059 0.0567 0.0567
Brugia malayi Proteasome A-type and B-type family protein 0.0034 0.0264 0.073
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.3258 0.9002
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0059 0.0567 0.0904
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0059 0.0567 0.0904
Brugia malayi proteasome subunit alpha type 6 0.0034 0.0264 0.073
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0085 0.0882 0.0882
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0309 0.3619 1
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0034 0.0264 0.0264
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0034 0.0264 0.073
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0309 0.3619 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0309 0.3619 1
Brugia malayi proteasome subunit beta type 3 0.0034 0.0264 0.073
Echinococcus granulosus Proteasome subunit alpha beta 0.0034 0.0264 0.0264
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0309 0.3619 1
Brugia malayi Proteasome subunit alpha type 7-1 0.0034 0.0264 0.073
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0034 0.0264 0.0264
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0059 0.0567 0.0904
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0309 0.3619 1
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0034 0.0264 0.073
Echinococcus granulosus subfamily T1A non peptidase ue 0.0034 0.0264 0.0264
Brugia malayi proteasome subunit beta type 1 0.0085 0.0882 0.2438
Brugia malayi 20S proteasome alpha5 subunit 0.0034 0.0264 0.073
Loa Loa (eye worm) PAS-3 protein 0.0034 0.0264 0.073
Plasmodium vivax proteasome subunit beta type-1, putative 0.0085 0.0882 0.1842
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0034 0.0264 0.0264
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0034 0.0264 0.073
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0059 0.0567 0.0567
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0059 0.0567 0.0567
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0034 0.0264 0.0264
Echinococcus granulosus proteasome subunit alpha type 2 0.0034 0.0264 0.0264
Echinococcus granulosus proteasome subunit alpha type 6 0.0034 0.0264 0.0264
Loa Loa (eye worm) proteasome subunit beta type 3 0.0034 0.0264 0.073
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0034 0.0264 0.0264
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0034 0.0264 0.073
Echinococcus multilocularis proteasome subunit beta type 7 0.0034 0.0264 0.0264
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0034 0.0264 0.0264
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0034 0.0264 0.0264
Echinococcus granulosus Proteasome subunit alpha type 7 0.0034 0.0264 0.0264
Echinococcus multilocularis proteasome subunit alpha type 2 0.0034 0.0264 0.0264
Giardia lamblia Proteasome subunit beta type 1 0.0085 0.0882 0.1842
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0034 0.0264 0.0264
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0085 0.0882 0.0882
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0085 0.0882 0.1842
Schistosoma mansoni proteasome subunit beta 4 (T01 family) 0.0034 0.0264 0.0264
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0309 0.3619 1
Echinococcus granulosus proteasome subunit beta t family 0.0034 0.0264 0.0264
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0034 0.0264 0.0264
Brugia malayi Proteasome A-type and B-type family protein 0.0034 0.0264 0.073
Trypanosoma cruzi 20S proteasome subunit 0.0059 0.0567 0.0904
Brugia malayi Proteasome subunit alpha type 1 0.0034 0.0264 0.073
Trypanosoma brucei proteasome beta 6 subunit 0.0085 0.0882 0.1842
Schistosoma mansoni proteasome subunit alpha 7 (T01 family) 0.0034 0.0264 0.0264
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0034 0.0264 0.073
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0309 0.3619 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0085 0.0882 0.1842
Mycobacterium ulcerans proteasome PrcB 0.0309 0.3619 1
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0059 0.0567 0.0904
Giardia lamblia Proteasome subunit beta type 2 0.0059 0.0567 0.0904
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0034 0.0264 0.0264
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0059 0.0567 0.0904
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0034 0.0264 0.073
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0059 0.0567 0.0567
Plasmodium vivax proteasome subunit beta type-2, putative 0.0059 0.0567 0.0904
Leishmania major proteasome beta 5 subunit, putative 0.0309 0.3619 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0085 0.0882 0.2438
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0034 0.0264 0.0264
Echinococcus multilocularis proteasome subunit beta type 6 0.0034 0.0264 0.0264
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0034 0.0264 0.0264
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0059 0.0567 0.0904
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0034 0.0264 0.5
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0034 0.0264 0.0264
Brugia malayi proteasome subunit alpha type 3 0.0034 0.0264 0.073
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0034 0.0264 0.073
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0034 0.0264 0.073
Echinococcus multilocularis proteasome (prosome, macropain) 0.0309 0.3619 0.3619
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0085 0.0882 0.1842
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0034 0.0264 0.0264
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0085 0.0882 0.1842
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0309 0.3619 1
Brugia malayi proteasome subunit beta type 2 0.0059 0.0567 0.1568
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0034 0.0264 0.0264
Schistosoma mansoni proteasome catalytic subunit 1 (T01 family) 0.0034 0.0264 0.0264
Schistosoma mansoni proteasome subunit alpha 4 (T01 family) 0.0034 0.0264 0.0264
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0085 0.0882 0.1842
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0034 0.0264 0.0264
Brugia malayi Proteasome A-type and B-type family protein 0.0034 0.0264 0.073
Brugia malayi proteasome subunit alpha type 4 0.0034 0.0264 0.073
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0034 0.0264 0.0264
Toxoplasma gondii proteasome subunit beta type, putative 0.0309 0.3619 1
Schistosoma mansoni proteasome subunit alpha 3 (T01 family) 0.0034 0.0264 0.0264
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0034 0.0264 0.0264
Plasmodium falciparum proteasome subunit beta type-5 0.0309 0.3619 1
Leishmania major proteasome beta 2 subunit, putative 0.0059 0.0567 0.0904
Onchocerca volvulus Notchless protein homolog 0.0034 0.0264 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.1714 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (binding) = 11.2202 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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 (binding) = 35.4813 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) 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
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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

Bibliographic References

No literature references available for this target.

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