Detailed information for compound 2234246

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 546.161 | Formula: C25H30N4O6S2
  • H donors: 4 H acceptors: 6 LogP: 3.51 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N[C@H](C(=O)N[C@H](c1scc(n1)CC)Cc1ccc(cc1)NS(=O)(=O)O)Cc1ccccc1
  • InChi: InChI=1S/C25H30N4O6S2/c1-3-19-16-36-24(26-19)22(15-18-10-12-20(13-11-18)29-37(32,33)34)27-23(30)21(28-25(31)35-4-2)14-17-8-6-5-7-9-17/h5-13,16,21-22,29H,3-4,14-15H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
  • InChiKey: NYZPFYWHECWAGM-VXKWHMMOSA-N  


Substructure search Similarity search

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, receptor type, B No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Onchocerca volvulus Get druggable targets OG5_132503 All targets in OG5_132503
Candida albicans phosphotyrosine-specific protein phosphatase Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Brugia malayi Protein-tyrosine phosphatase Get druggable targets OG5_132503 All targets in OG5_132503
Schistosoma japonicum ko:K05694 protein tyrosine phosphatase, receptor type, B, putative Get druggable targets OG5_132503 All targets in OG5_132503
Candida albicans phosphotyrosine-specific protein phosphatase Get druggable targets OG5_132503 All targets in OG5_132503
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
Schistosoma mansoni protein tyrosine phosphatase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.8565 0.9152
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.9358 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0013 0 0.5
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0013 0 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0013 0 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.8565 0.9152
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0013 0 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0013 0 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0013 0 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0013 0 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0013 0 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0013 0 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0013 0 0.5
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.8565 0.9152
Onchocerca volvulus 0.0096 0.9207 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0013 0 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0013 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00014 uM Inhibition of recombinant HPTPbeta (unknown origin) preincubated for 10 mins followed by substrate addition measured after 15 mins by DiFMUP probe-based fluorescence assay PATENT. 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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