Detailed information for compound 1451867

Basic information

Technical information
  • TDR Targets ID: 1451867
  • Name: 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiaz ol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)a cetamide
  • MW: 440.515 | Formula: C22H24N4O4S
  • H donors: 1 H acceptors: 3 LogP: 3.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Cc1nnc(o1)SCC(=O)Nc1ccc(cc1)N1CCOCC1
  • InChi: 1S/C22H24N4O4S/c1-28-19-8-2-16(3-9-19)14-21-24-25-22(30-21)31-15-20(27)23-17-4-6-18(7-5-17)26-10-12-29-13-11-26/h2-9H,10-15H2,1H3,(H,23,27)
  • InChiKey: AKHMMDBMOCNKTK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholinophenyl)acetamide
  • 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]thio]-N-(4-morpholinophenyl)acetamide
  • 2-[[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]thio]-N-(4-morpholinophenyl)acetamide
  • 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)ethanamide
  • BAS 13407968
  • STK218782

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.2035 0.3512
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.1182 0.1182
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.004 0.0068
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.2825 0.2825
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.5795 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.007 0.2825 0.2825
Brugia malayi MH2 domain containing protein 0.0126 0.5795 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0 0.5
Loa Loa (eye worm) RNA binding protein 0.007 0.2825 0.4875
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.2035 0.3512
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.004 0.004
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.007 0.2825 0.4875
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.004 0.0068
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0017 0.004 0.0068
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0 0.5
Echinococcus granulosus tar DNA binding protein 0.007 0.2825 0.2825
Echinococcus multilocularis GPCR, family 2 0.0017 0.004 0.004
Schistosoma mansoni tar DNA-binding protein 0.007 0.2825 0.2825
Schistosoma mansoni tar DNA-binding protein 0.007 0.2825 0.2825
Schistosoma mansoni hypothetical protein 0.0038 0.1111 0.1111
Loa Loa (eye worm) hypothetical protein 0.0038 0.1111 0.1918
Entamoeba histolytica hypothetical protein 0.0039 0.1182 0.5
Entamoeba histolytica hypothetical protein 0.0039 0.1182 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.2825 0.4875
Echinococcus granulosus GPCR family 2 0.0017 0.004 0.004
Schistosoma mansoni hypothetical protein 0.0017 0.004 0.004
Brugia malayi RNA binding protein 0.007 0.2825 0.4875
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.004 0.004
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.1182 0.1182
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.004 0.004
Schistosoma mansoni tar DNA-binding protein 0.007 0.2825 0.2825
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0 0.5
Entamoeba histolytica hypothetical protein 0.0039 0.1182 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.5795 1
Schistosoma mansoni hypothetical protein 0.0017 0.004 0.004
Schistosoma mansoni tar DNA-binding protein 0.007 0.2825 0.2825
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.004 0.004
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.2035 0.3512
Brugia malayi hypothetical protein 0.0039 0.1182 0.204
Loa Loa (eye worm) TAR-binding protein 0.007 0.2825 0.4875
Entamoeba histolytica hypothetical protein 0.0039 0.1182 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.2035 0.3512
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.1111 0.1918
Schistosoma mansoni hypothetical protein 0.0017 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0017 0.004 0.0068
Brugia malayi TAR-binding protein 0.007 0.2825 0.4875
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.1182 0.1182
Schistosoma mansoni hypothetical protein 0.0039 0.1182 0.1182
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.004 0.004

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (functional) > 26 uM PUBCHEM_BIOASSAY: Sustained Induction of HSF-1 Measured in Cell-Based System Using Plate Reader - 2038-07_Activator_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] 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) 35.4813 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) = 100 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

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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