Detailed information for compound 1587051

Basic information

Technical information
  • TDR Targets ID: 1587051
  • Name: 1-(2-methoxyphenyl)-4-[4-[3-(4-methoxyphenyl) -1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperazi ne
  • MW: 487.507 | Formula: C26H25N5O5
  • H donors: 0 H acceptors: 4 LogP: 4.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(c(c1)[N+](=O)[O-])N1CCN(CC1)c1ccccc1OC
  • InChi: 1S/C26H25N5O5/c1-34-20-10-7-18(8-11-20)25-27-26(36-28-25)19-9-12-21(23(17-19)31(32)33)29-13-15-30(16-14-29)22-5-3-4-6-24(22)35-2/h3-12,17H,13-16H2,1-2H3
  • InChiKey: HFQWNJNUDKZATF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2-methoxyphenyl)-4-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-phenyl]piperazine
  • D349-2637
  • NCGC00119314-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 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
Echinococcus multilocularis tar DNA 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 tar DNA-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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) RNA binding protein 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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) TAR-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 tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis hypothetical protein 0.0096 0.1954 0.0992
Loa Loa (eye worm) hypothetical protein 0.0096 0.1954 0.0992
Echinococcus multilocularis plexin a4 0.0271 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0053 0 0.5
Loa Loa (eye worm) sema domain-containing protein 0.0096 0.1954 0.0992
Onchocerca volvulus 0.0229 0.8075 1
Loa Loa (eye worm) hypothetical protein 0.0229 0.8075 0.7845
Loa Loa (eye worm) hypothetical protein 0.0096 0.1954 0.0992
Brugia malayi Sema domain containing protein 0.0096 0.1954 0.0992
Brugia malayi hypothetical protein 0.0096 0.1954 0.0992
Schistosoma mansoni plexin 0.0229 0.8075 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.1954 0.0992
Loa Loa (eye worm) hypothetical protein 0.0096 0.1954 0.0992
Schistosoma mansoni semaphorin 5-related 0.0096 0.1954 0.1264
Loa Loa (eye worm) hypothetical protein 0.0133 0.3682 0.2926
Loa Loa (eye worm) sema domain-containing protein 0.0096 0.1954 0.0992
Brugia malayi Sema domain containing protein 0.0096 0.1954 0.0992
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4171 0.3474
Echinococcus granulosus semaphorin 1A 0.0096 0.1954 0.0992
Schistosoma mansoni hypothetical protein 0.0133 0.3682 0.373
Loa Loa (eye worm) plexin A 0.0271 1 1
Schistosoma mansoni plexin 0.0133 0.3682 0.373
Schistosoma mansoni hypothetical protein 0.0096 0.1954 0.1264
Loa Loa (eye worm) hypothetical protein 0.0096 0.1954 0.0992
Brugia malayi hypothetical protein 0.0096 0.1954 0.0992
Loa Loa (eye worm) hypothetical protein 0.0096 0.1954 0.0992
Echinococcus granulosus semaphorin 5B 0.0096 0.1954 0.0992
Brugia malayi MH2 domain containing protein 0.0144 0.4171 0.3474
Echinococcus granulosus plexin a4 0.0271 1 1
Schistosoma mansoni hypothetical protein 0.0096 0.1954 0.1264
Echinococcus multilocularis semaphorin 5B 0.0096 0.1954 0.0992
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4171 0.3474
Entamoeba histolytica tyrosin kinase, putative 0.0053 0 0.5
Brugia malayi Plexin repeat family protein 0.0229 0.8075 0.7845

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 0.1122 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) 0.3162 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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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