Detailed information for compound 718290

Basic information

Technical information
  • TDR Targets ID: 718290
  • Name: 1-(4-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)m ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
  • MW: 370.422 | Formula: C19H18N2O4S
  • H donors: 0 H acceptors: 3 LogP: 3.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Cc1nnc(o1)SCC(=O)c1ccc(cc1)OC
  • InChi: 1S/C19H18N2O4S/c1-23-15-7-3-13(4-8-15)11-18-20-21-19(25-18)26-12-17(22)14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3
  • InChiKey: KHJHWKRZUOKNDJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]thio]ethanone
  • 2-[[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]thio]-1-(4-methoxyphenyl)ethanone
  • 2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]thio}-1-(4-methoxyphenyl)ethanone
  • MLS000051909
  • SMR000081060
  • STK187024
  • BAS 04935620
  • ZINC00786021

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni 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
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing 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 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 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
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi TAR-binding protein 0.0076 0.2552 0.3807
Echinococcus multilocularis lysine specific demethylase 5A 0.0039 0.0398 0.0398
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0107 0.4309 0.4309
Echinococcus multilocularis geminin 0.0205 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0398 0.0594
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.2552 0.2552
Schistosoma mansoni hypothetical protein 0.0041 0.0498 0.0498
Loa Loa (eye worm) RNA binding protein 0.0076 0.2552 0.3807
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2552 0.2552
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0398 0.0398
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0398 0.0398
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1605 0.2394
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.2017 0.3007
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2552 0.2552
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2552 0.2552
Onchocerca volvulus Huntingtin homolog 0.0148 0.6705 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0498 0.0743
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2552 0.3807
Echinococcus granulosus jumonji domain containing protein 0.0045 0.0742 0.0742
Schistosoma mansoni jumonji domain containing protein 0.0085 0.3034 0.3034
Brugia malayi jmjC domain containing protein 0.0039 0.0398 0.0594
Loa Loa (eye worm) hypothetical protein 0.0056 0.1353 0.2018
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0398 0.0398
Echinococcus multilocularis jumonji domain containing protein 0.0045 0.0742 0.0742
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2552 0.2552
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2552 0.3807
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0 0.5
Brugia malayi hypothetical protein 0.0148 0.6705 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1605 0.2394
Loa Loa (eye worm) hypothetical protein 0.0148 0.6705 1
Brugia malayi jmjC domain containing protein 0.0107 0.4309 0.6426
Onchocerca volvulus Huntingtin homolog 0.0148 0.6705 1
Plasmodium vivax hypothetical protein, conserved 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0498 0.0743
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2552 0.3807
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2552 0.2552
Loa Loa (eye worm) hypothetical protein 0.0148 0.6705 1
Plasmodium falciparum phd finger protein, putative 0.0033 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1605 0.2394
Loa Loa (eye worm) hypothetical protein 0.006 0.1605 0.2394
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0107 0.4309 0.4309
Brugia malayi RNA binding protein 0.0076 0.2552 0.3807
Giardia lamblia PHD finger protein 15 0.0033 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2552 0.2552

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 50 um PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ] ChEMBL. No reference
Potency (functional) = 3.5481 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) 6.5131 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
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 25.929 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) 29.081 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 (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) = 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) 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

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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