Detailed information for compound 712674

Basic information

Technical information
  • TDR Targets ID: 712674
  • Name: 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl )methylsulfanyl]-1,3,4-oxadiazole
  • MW: 357.384 | Formula: C17H15N3O4S
  • H donors: 0 H acceptors: 4 LogP: 3.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Cc1nnc(o1)SCc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C17H15N3O4S/c1-23-15-8-4-12(5-9-15)10-16-18-19-17(24-16)25-11-13-2-6-14(7-3-13)20(21)22/h2-9H,10-11H2,1H3
  • InChiKey: TUTFKQIOTHPXAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylthio]-1,3,4-oxadiazole
  • 2-(4-methoxybenzyl)-5-[(4-nitrobenzyl)thio]-1,3,4-oxadiazole
  • ZINC02872915
  • MLS000672365
  • STK292877
  • SMR000295977

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Herpes simplex virus (type 1 / strain 17) Alpha trans-inducing protein (VP16) Starlite/ChEMBL No references
Homo sapiens nuclear receptor coactivator 3 Starlite/ChEMBL No references
Homo sapiens nuclear receptor coactivator 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Echinococcus granulosus lamin dm0 0.0033 0.1046 0.2306
Brugia malayi RNA binding protein 0.0076 0.4455 0.4455
Loa Loa (eye worm) hypothetical protein 0.0032 0.1 0.1
Echinococcus granulosus tar DNA binding protein 0.0076 0.4455 1
Echinococcus multilocularis lamin 0.0033 0.1046 0.2306
Trichomonas vaginalis conserved hypothetical protein 0.0019 0 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.1046 0.2348
Loa Loa (eye worm) hypothetical protein 0.0064 0.345 0.345
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Onchocerca volvulus Protein cycle homolog 0.0045 0.1994 0.1058
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4455 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.0064 0.3475 0.7787
Schistosoma mansoni lamin 0.0033 0.1046 0.2348
Trichomonas vaginalis guanylate cyclase, putative 0.0019 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4455 0.4455
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.1046 0.1046
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0019 0 0.5
Trichomonas vaginalis adenylate cyclase, putative 0.0019 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.4455 0.4455
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0019 0 0.5
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0045 0.1994 0.1994
Leishmania major protein kinase, putative 0.0019 0 0.5
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0064 0.3475 0.3475
Echinococcus granulosus aryl hydrocarbon receptor 0.0064 0.3475 0.7787
Loa Loa (eye worm) hypothetical protein 0.0044 0.1969 0.1969
Trichomonas vaginalis guanylate cyclase, putative 0.0019 0 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4455 1
Trichomonas vaginalis conserved hypothetical protein 0.0019 0 0.5
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0019 0 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0019 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4455 0.4455
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0019 0 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0019 0.0025 0.0055
Brugia malayi intermediate filament protein 0.0033 0.1046 0.1046
Brugia malayi hypothetical protein 0.0064 0.345 0.345
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0019 0 0.5
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0019 0 0.5
Brugia malayi hypothetical protein 0.0044 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0033 0.1046 0.1046
Brugia malayi hypothetical protein 0.0045 0.1994 0.1994
Brugia malayi TAR-binding protein 0.0076 0.4455 0.4455
Trichomonas vaginalis conserved hypothetical protein 0.0019 0 0.5
Echinococcus multilocularis lamin dm0 0.0033 0.1046 0.2306
Echinococcus granulosus lamin 0.0033 0.1046 0.2306
Loa Loa (eye worm) hypothetical protein 0.0044 0.1969 0.1969
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0045 0.1994 0.1994
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4455 1
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4455 1
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0019 0 0.5
Echinococcus multilocularis musashi 0.0033 0.1046 0.2306
Loa Loa (eye worm) hypothetical protein 0.0044 0.1969 0.1969
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0019 0 0.5
Schistosoma mansoni aryl hydrocarbon receptor nuclear translocator homolog (darnt) 0.0045 0.1994 0.4475
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.1046 0.1046
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4455 1
Schistosoma mansoni lamin 0.0033 0.1046 0.2348
Echinococcus granulosus intermediate filament protein 0.0033 0.1046 0.2306
Mycobacterium leprae Possible regulatory protein 0.0019 0 0.5
Onchocerca volvulus 0.0064 0.345 0.2685
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0019 0 0.5
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0044 0.1969 0.1969
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4455 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1969 0.1969
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0019 0 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0019 0 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.1046 0.1046
Leishmania major protein kinase, putative 0.0019 0 0.5
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0045 0.1994 0.1994
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4455 0.4455

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.527 uM PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 15.291 uM PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 17.712 uM PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) = 22.3872 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) 23.0999 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) = 25.1189 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 (binding) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) 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: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 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) 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
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.