Detailed information for compound 350401

Basic information

Technical information
  • TDR Targets ID: 350401
  • Name: 2-[4-[7-(4-methoxybenzoyl)cyclopenta[d]oxazin -4-yl]phenoxy]acetic acid
  • MW: 403.384 | Formula: C23H17NO6
  • H donors: 1 H acceptors: 4 LogP: 3.9 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)c1ccc2c1conc2c1ccc(cc1)OCC(=O)O
  • InChi: 1S/C23H17NO6/c1-28-16-6-4-15(5-7-16)23(27)19-11-10-18-20(19)12-30-24-22(18)14-2-8-17(9-3-14)29-13-21(25)26/h2-12H,13H2,1H3,(H,25,26)
  • InChiKey: MKSGIYQLOOWXQY-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[4-[7-[(4-methoxyphenyl)-oxomethyl]-4-cyclopenta[d]oxazinyl]phenoxy]acetic acid
  • 2-[4-[7-(4-methoxyphenyl)carbonylcyclopenta[d][1,2]oxazin-4-yl]phenoxy]ethanoic acid
  • 2-[4-(7-p-anisoylcyclopenta[d]oxazin-4-yl)phenoxy]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 1 Starlite/ChEMBL References
Homo sapiens cell division cycle 25B Starlite/ChEMBL References
Yersinia enterocolitica Tyrosine-protein phosphatase yopH Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis m-phase inducer phosphatase, putative Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis m-phase inducer phosphatase, putative Get druggable targets OG5_127845 All targets in OG5_127845
Entamoeba histolytica rodhanase-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis cdc25b, putative Get druggable targets OG5_127845 All targets in OG5_127845
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus multilocularis m phase inducer phosphatase(cdc25) Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative Get druggable targets OG5_127845 All targets in OG5_127845
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_188455 All targets in OG5_188455
Entamoeba histolytica rodhanase-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Onchocerca volvulus Get druggable targets OG5_188455 All targets in OG5_188455
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative Get druggable targets OG5_127845 All targets in OG5_127845
Candida albicans similar to A.nidulans mitotic inducer phosphatase NIMT/CDC25 and to S. cerevisiae MIH1 (YMR036C) Get druggable targets OG5_127845 All targets in OG5_127845
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_127845 All targets in OG5_127845
Onchocerca volvulus Get druggable targets OG5_188455 All targets in OG5_188455
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis cdc25b, putative Get druggable targets OG5_127845 All targets in OG5_127845
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_188455 All targets in OG5_188455
Brugia malayi Rhodanese-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis cdc25c, putative Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative Get druggable targets OG5_127845 All targets in OG5_127845
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Candida albicans almost identical to C terminus of CaP19.3071, which is similar to A.nidulans mitotic inducer phosphatase NIMT/CDC25 and to S. ce Get druggable targets OG5_127845 All targets in OG5_127845
Brugia malayi Rhodanese-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Echinococcus granulosus m phase inducer phosphatasecdc25 Get druggable targets OG5_127845 All targets in OG5_127845
Schistosoma mansoni m-phase inducer phosphatase(cdc25) Get druggable targets OG5_127845 All targets in OG5_127845
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Entamoeba histolytica rodhanase-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845

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
Onchocerca volvulus 0.0068 0.051 0.051
Schistosoma mansoni m-phase inducer phosphatase(cdc25) 0.0068 0.051 0.0594
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0068 0.051 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.051 0.051
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0068 0.051 0.5
Trichomonas vaginalis cdc25c, putative 0.0068 0.051 0.5
Onchocerca volvulus 0.0068 0.051 0.051
Trichomonas vaginalis cdc25b, putative 0.0068 0.051 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.0391 0.0391
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.043 0.858 1
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0068 0.051 0.5
Echinococcus multilocularis m phase inducer phosphatase(cdc25) 0.0068 0.051 0.0594
Onchocerca volvulus 0.0494 1 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.043 0.858 0.858
Loa Loa (eye worm) protein-tyrosine phosphatase 0.043 0.858 0.858
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.043 0.858 1
Trichomonas vaginalis cdc25b, putative 0.0068 0.051 0.5
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0068 0.051 0.5
Onchocerca volvulus 0.0068 0.051 0.051
Loa Loa (eye worm) hypothetical protein 0.0068 0.051 0.051
Onchocerca volvulus 0.0068 0.051 0.051
Entamoeba histolytica rodhanase-like domain containing protein 0.0068 0.051 0.5
Brugia malayi Rhodanese-like domain containing protein 0.0068 0.051 0.051
Brugia malayi Rhodanese-like domain containing protein 0.0068 0.051 0.051
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.043 0.858 1
Entamoeba histolytica rodhanase-like domain containing protein 0.0068 0.051 0.5
Onchocerca volvulus 0.0494 1 1
Entamoeba histolytica rodhanase-like domain containing protein 0.0068 0.051 0.5
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0068 0.051 0.5
Echinococcus granulosus m phase inducer phosphatasecdc25 0.0068 0.051 0.0594
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0494 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0391 0.0391

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8 uM Inhibitory activity against recombinant human PTP1B ChEMBL. 16289879
IC50 (binding) = 0.8 uM Inhibitory activity against recombinant human PTP1B ChEMBL. 16289879
IC50 (binding) = 5.71 uM Inhibitory activity against YOP protein tyrosine phosphatase ChEMBL. 16289879
IC50 (binding) = 5.71 uM Inhibitory activity against YOP protein tyrosine phosphatase ChEMBL. 16289879
IC50 (binding) > 10 uM Inhibitory activity against protein phosphatase type 2A ChEMBL. 16289879
IC50 (binding) = 16.1 uM Inhibitory activity against cdc25B phosphatase ChEMBL. 16289879
IC50 (binding) = 16.1 uM Inhibitory activity against cdc25B phosphatase ChEMBL. 16289879
IC50 (binding) = 28.8 uM Inhibitory activity against CD45 phosphatase ChEMBL. 16289879
IC50 (binding) = 28.8 uM Inhibitory activity against CD45 phosphatase ChEMBL. 16289879
IC50 (binding) = 35.2 uM Inhibitory activity against Protein phosphatase 1 ChEMBL. 16289879
IC50 (binding) = 35.2 uM Inhibitory activity against Protein phosphatase 1 ChEMBL. 16289879
IC50 (binding) = 61.7 uM Inhibitory activity against LAR protein tyrosine phosphatase ChEMBL. 16289879
IC50 (binding) = 61.7 uM Inhibitory activity against cdc25C phosphatase ChEMBL. 16289879
IC50 (binding) = 61.7 uM Inhibitory activity against LAR protein tyrosine phosphatase ChEMBL. 16289879
IC50 (binding) = 61.7 uM Inhibitory activity against cdc25C phosphatase ChEMBL. 16289879
IC50 (binding) = 73.3 uM Inhibitory activity against cdc25A phosphatase ChEMBL. 16289879
IC50 (binding) = 73.3 uM Inhibitory activity against cdc25A phosphatase ChEMBL. 16289879
IC50 (binding) = 181.2 uM Inhibitory activity against VH1-related phosphatase VHR ChEMBL. 16289879
IC50 (binding) = 181.2 uM Inhibitory activity against VH1-related phosphatase VHR ChEMBL. 16289879
Inhibition (binding) = 81.5 % Inhibitory activity against recombinant human PTP1B at 10 uM ChEMBL. 16289879
Inhibition (binding) = 81.5 % Inhibitory activity against recombinant human PTP1B at 10 uM ChEMBL. 16289879

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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