Detailed information for compound 1124796

Basic information

Technical information
  • TDR Targets ID: 1124796
  • Name: 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl) -1,3-benzoxazol-2-amine
  • MW: 410.85 | Formula: C22H19ClN2O4
  • H donors: 1 H acceptors: 1 LogP: 5.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(Nc2nc3c(o2)c(ccc3)c2cccc(c2)Cl)cc(c1OC)OC
  • InChi: 1S/C22H19ClN2O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)24-22-25-17-9-5-8-16(20(17)29-22)13-6-4-7-14(23)10-13/h4-12H,1-3H3,(H,24,25)
  • InChiKey: FZAGFNHIURVENH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [7-(3-chlorophenyl)-1,3-benzoxazol-2-yl]-(3,4,5-trimethoxyphenyl)amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Janus kinase 2 Starlite/ChEMBL References
Homo sapiens tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens Janus kinase 1 Starlite/ChEMBL References
Homo sapiens Janus kinase 3 Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 1 1
Onchocerca volvulus 0.0015 0.3285 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.9179 0.9179
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.9179 0.8777
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.9179 0.8777
Trypanosoma brucei DNA polymerase IV, putative 0.0019 1 1
Onchocerca volvulus 0.0015 0.3285 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.9179 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.9179 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.9179 0.8777
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 1 1
Onchocerca volvulus 0.0015 0.3285 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 1 1
Onchocerca volvulus 0.0015 0.3285 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.9179 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.9179 0.8777
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0019 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 1 1
Schistosoma mansoni DNA polymerase eta 0.0019 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.9179 0.5
Echinococcus multilocularis dna polymerase kappa 0.0019 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 1 1
Echinococcus multilocularis dna polymerase eta 0.0019 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 1 1
Onchocerca volvulus 0.0015 0.3285 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 1 1
Echinococcus granulosus dna polymerase kappa 0.0019 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 1 1
Giardia lamblia DINP protein human, muc B family 0.0019 1 1
Onchocerca volvulus 0.0015 0.3285 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 1 1
Leishmania major DNA polymerase kappa, putative 0.0019 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 1 1
Toxoplasma gondii exonuclease III APE 0.0019 0.9179 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 1 1
Schistosoma mansoni ap endonuclease 0.0019 0.9179 0.8777
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 1 1
Leishmania major DNA polymerase eta, putative 0.0019 1 1
Trypanosoma brucei unspecified product 0.0019 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.9179 0.8777
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 1 1
Schistosoma mansoni ap endonuclease 0.0019 0.9179 0.8777
Echinococcus granulosus dna polymerase eta 0.0019 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.44 uM Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay ChEMBL. 20138510
IC50 (binding) = 5.3 uM Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay ChEMBL. 20138510
IC50 (binding) > 10 uM Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay ChEMBL. 20138510
IC50 (binding) > 10 uM Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay ChEMBL. 20138510

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

1 literature reference was collected for this gene.

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