Detailed information for compound 762662

Basic information

Technical information
  • TDR Targets ID: 762662
  • Name: pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-o xadiazol-2-yl]sulfanyl]acetate
  • MW: 396.458 | Formula: C18H24N2O6S
  • H donors: 0 H acceptors: 3 LogP: 3.88 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCOC(=O)CSc1nnc(o1)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C18H24N2O6S/c1-5-6-7-8-25-15(21)11-27-18-20-19-17(26-18)12-9-13(22-2)16(24-4)14(10-12)23-3/h9-10H,5-8,11H2,1-4H3
  • InChiKey: LEAIURZPEAKNSU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]acetic acid pentyl ester
  • 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]acetic acid amyl ester
  • pentyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoate
  • ZINC02064071
  • MLS000079016
  • SMR000036286
  • ChemDiv1_009327
  • MLS000830292
  • STOCK1S-51866
  • AG-690/13704861

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) twinkle helicase 0.0195 0.1107 0.6483
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.0663 0.0546
Brugia malayi Inositol-1 0.0038 0.0124 0.0743
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.0663 0.3474
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0124 0.5
Echinococcus multilocularis geminin 0.0172 0.0967 0.0853
Loa Loa (eye worm) hypothetical protein 0.0125 0.0668 0.3763
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.046 0.2164
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0061 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0061 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0228 0.1035
Loa Loa (eye worm) hypothetical protein 0.0125 0.0668 0.3763
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0228 0.1035
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.0663 0.1346
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.0682 0.4152 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.046 0.2474
Schistosoma mansoni inositol monophosphatase 0.0038 0.0124 0.0009
Schistosoma mansoni survival motor neuron protein 0.0058 0.0254 0.033
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.046 0.2164
Echinococcus multilocularis muscleblind protein 0.0152 0.0839 0.0724
Brugia malayi Muscleblind-like protein 0.0152 0.0839 0.5008
Onchocerca volvulus Huntingtin homolog 0.0125 0.0668 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0124 0.0009
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1675 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0124 1
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.068 0.3834
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.046 0.0842
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.046 0.0842
Loa Loa (eye worm) hypothetical protein 0.0152 0.0839 0.4821
Schistosoma mansoni hypothetical protein 0.0172 0.0967 0.2098
Loa Loa (eye worm) inositol-1 0.0038 0.0124 0.0395
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0124 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0124 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0228 0.1359
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.046 0.034
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0682 0.4152 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.0663 0.1346
Schistosoma mansoni hypothetical protein 0.0058 0.0254 0.033
Loa Loa (eye worm) hypothetical protein 0.0037 0.0121 0.0372
Brugia malayi Melibiase family protein 0.0082 0.0405 0.242
Loa Loa (eye worm) hypothetical protein 0.0152 0.0839 0.4821
Loa Loa (eye worm) hypothetical protein 0.0082 0.0405 0.2136
Brugia malayi MH2 domain containing protein 0.0126 0.068 0.4057
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.0682 0.4152 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.0405 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.1675 1
Onchocerca volvulus Huntingtin homolog 0.0125 0.0668 1
Echinococcus granulosus muscleblind protein 0.0152 0.0839 0.4607
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0061 0.5
Echinococcus multilocularis muscleblind protein 1 0.0152 0.0839 0.0724
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.046 0.034
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.0405 0.0706
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0121 0.072
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0228 0.1359
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.0663 0.1346
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0682 0.4152 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.068 0.3834
Toxoplasma gondii melibiase subfamily protein 0.0124 0.0663 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.046 0.0842
Schistosoma mansoni Replicative DNA helicase 0.0682 0.4152 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.046 0.2746
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.0663 0.1346
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0124 0.106
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.0663 0.0546
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.0405 0.0706
Brugia malayi hypothetical protein 0.0286 0.1675 1
Schistosoma mansoni hypothetical protein 0.0172 0.0967 0.2098
Echinococcus granulosus geminin 0.0172 0.0967 0.543
Brugia malayi hypothetical protein 0.0125 0.0668 0.3989
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0254 0.1516
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1675 0.157
Chlamydia trachomatis replicative DNA helicase 0.0682 0.4152 0.5
Treponema pallidum replicative DNA helicase (dnaB) 0.0682 0.4152 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0124 1
Brugia malayi hypothetical protein 0.0027 0.0061 0.0361

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2512 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) 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

Bibliographic References

No literature references available for this target.

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