Detailed information for compound 1553954

Basic information

Technical information
  • TDR Targets ID: 1553954
  • Name: 2-([1]benzoxolo[2,3-e]pyrimidin-4-ylsulfanyl) -1-(4-phenylpiperazin-1-yl)ethanone
  • MW: 404.485 | Formula: C22H20N4O2S
  • H donors: 0 H acceptors: 3 LogP: 4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccccc1)CSc1ncnc2c1oc1c2cccc1
  • InChi: 1S/C22H20N4O2S/c27-19(26-12-10-25(11-13-26)16-6-2-1-3-7-16)14-29-22-21-20(23-15-24-22)17-8-4-5-9-18(17)28-21/h1-9,15H,10-14H2
  • InChiKey: XSAKRAHRDDOCBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(benzofurano[2,3-e]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
  • 2-(4-benzofurano[2,3-e]pyrimidinylthio)-1-(4-phenyl-1-piperazinyl)ethanone
  • 2-(benzofurano[2,3-e]pyrimidin-4-ylthio)-1-(4-phenylpiperazin-1-yl)ethanone
  • STOCK4S-32681
  • EU-0090850
  • MLS000080479
  • MLS000116436
  • SMR000035413
  • ZINC02400165

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0019 0.0316 0.0316
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0012 0.0047 0.1478
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0278 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0019 0.0316 1
Leishmania major hypothetical protein, conserved 0.0101 0.3371 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0019 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0019 0.0316 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1658 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1658 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0019 0.0316 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0019 0.0316 0.0316
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0019 0.0316 0.1907
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0019 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0019 0.0316 0.1907
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0019 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Giardia lamblia GTOR 0.0019 0.0316 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0019 0.0316 0.0978
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1658 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0019 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0047 0.1478
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1658 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1658 0.1658
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1658 0.1658
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0019 0.0316 0.1907
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0019 0.0316 0.1907
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1658 0.1658
Loa Loa (eye worm) phosphatidylinositol 3 0.0019 0.0316 0.1907
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0019 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0047 0.0282
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0019 0.0316 0.0978
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0019 0.0316 0.1907
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0019 0.0316 0.0316
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0019 0.0316 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0012 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1658 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1658 0.1658
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0316 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0047 0.1478
Trypanosoma cruzi hypothetical protein, conserved 0.0097 0.3232 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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