Detailed information for compound 445958

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.361 | Formula: C23H16F6O5
  • H donors: 2 H acceptors: 3 LogP: 5.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)COc1c(OCc2ccc(cc2)C(F)(F)F)cc(cc1O)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C23H16F6O5/c24-22(25,26)16-6-4-13(5-7-16)11-33-19-10-15(9-18(30)21(19)34-12-20(31)32)14-2-1-3-17(8-14)23(27,28)29/h1-10,30H,11-12H2,(H,31,32)
  • InChiKey: BWSKSWFFFBIMRW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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 protein tyrosine phosphatase, non-receptor type 6 Starlite/ChEMBL References
Saccharomyces cerevisiae Ptp1p Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta Get druggable targets OG5_130306 All targets in OG5_130306
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) Get druggable targets OG5_130331 All targets in OG5_130331
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_130306 All targets in OG5_130306
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma japonicum IPR000242,Tyrosine specific protein phosphatase,domain-containing Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum ko:K07293 protein tyrosine phosphatase, non-receptor type 11, putative Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma mansoni receptor protein tyrosine phosphatase Get druggable targets OG5_130306 All targets in OG5_130306
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum Tyrosine-protein phosphatase 99A precursor, putative Get druggable targets OG5_130306 All targets in OG5_130306
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta Get druggable targets OG5_130306 All targets in OG5_130306
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865

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
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0597 1 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0302 0.318 0.318
Loa Loa (eye worm) hypothetical protein 0.0597 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0246 0.1886 0.1886
Schistosoma mansoni patched 1 0.0246 0.1886 0.1886
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.028 0.2678 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.028 0.2678 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0302 0.318 0.5
Echinococcus multilocularis protein dispatched 1 0.0246 0.1886 0.1886
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0597 1 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0302 0.318 0.318
Echinococcus granulosus sterol regulatory element binding protein 0.0246 0.1886 0.1886
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0597 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0441 0.6394 0.6394
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.028 0.2678 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0597 1 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0441 0.6394 0.6394
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0597 1 0.5
Echinococcus granulosus Protein patched homolog 1 0.0246 0.1886 0.1886
Echinococcus multilocularis Niemann Pick C1 protein 0.0246 0.1886 0.1886
Echinococcus multilocularis protein patched 0.0246 0.1886 0.1886
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0246 0.1886 0.1886
Echinococcus multilocularis sterol regulatory element binding protein 0.0246 0.1886 0.1886
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0597 1 1
Brugia malayi CHE-14 protein 0.0246 0.1886 0.1886
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0441 0.6394 0.6394
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0441 0.6394 0.6394
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0246 0.1886 0.1886
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0441 0.6394 0.6394
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0302 0.318 0.318
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.028 0.2678 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.1886 0.1886
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0597 1 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0597 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 uM Inhibition of PTP1B after 10 mins ChEMBL. 17728130
IC50 (binding) = 5 uM Inhibition of PTP1B after 10 mins ChEMBL. 17728130
IC50 (binding) = 13 uM Inhibition of SHP-1 catalytic domain after 10 mins ChEMBL. 17728130
IC50 (binding) = 13 uM Inhibition of SHP-1 catalytic domain after 10 mins ChEMBL. 17728130
IC50 (binding) = 17 uM Inhibition of yeast PTP1 after 10 mins ChEMBL. 17728130
IC50 (binding) = 17 uM Inhibition of yeast PTP1 after 10 mins ChEMBL. 17728130
IC50 (binding) = 21 uM Inhibition of YOP after 10 mins ChEMBL. 17728130
IC50 (binding) = 65 uM Inhibition of TC-PTP after 10 mins ChEMBL. 17728130
IC50 (binding) = 65 uM Inhibition of TC-PTP after 10 mins ChEMBL. 17728130
IC50 (binding) > 200 uM Inhibition of LAR-D1 after 10 mins ChEMBL. 17728130
Selectivity ratio (binding) = 5 Selectivity for PTP1B over TC-PTP ChEMBL. 17728130

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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