Detailed information for compound 1812714

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 573.615 | Formula: C27H31N3O9S
  • H donors: 5 H acceptors: 9 LogP: 2.71 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSCC[C@H](C(=O)O)NC(=O)[C@H](Cc1ccc(c(c1)CC)N(c1ccccc1C(=O)O)C(=O)C(=O)O)NC(=O)C
  • InChi: 1S/C27H31N3O9S/c1-4-17-13-16(14-20(28-15(2)31)23(32)29-19(26(36)37)11-12-40-3)9-10-21(17)30(24(33)27(38)39)22-8-6-5-7-18(22)25(34)35/h5-10,13,19-20H,4,11-12,14H2,1-3H3,(H,28,31)(H,29,32)(H,34,35)(H,36,37)(H,38,39)/t19-,20+/m1/s1
  • InChiKey: NETUISBIVSBETI-UXHICEINSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type 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
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
Giardia lamblia AAA family ATPase 0.016 0.2685 0.5
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0253 0.5282 0.5
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0253 0.5282 1
Trypanosoma cruzi Valosin-containing protein, putative 0.0253 0.5282 0.5
Toxoplasma gondii cell division protein CDC48CY 0.0267 0.5664 1
Entamoeba histolytica cdc48-like protein, putative 0.0253 0.5282 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 1 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0267 0.5664 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0267 0.5664 0.5008
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 1 1
Toxoplasma gondii cell division protein CDC48AP 0.016 0.2685 0.0000097958
Mycobacterium ulcerans ATPase 0.016 0.2685 0.5
Brugia malayi valosin containing protein 0.0157 0.2596 0.1477
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.2596 0.1477
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 1 1
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0253 0.5282 0.5
Mycobacterium tuberculosis Putative conserved ATPase 0.016 0.2685 0.5
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0253 0.5282 0.5
Loa Loa (eye worm) vesicle-fusing ATPase 0.0157 0.2596 0.1477
Trypanosoma brucei Valosin-containing protein 0.0253 0.5282 0.5
Brugia malayi vesicle-fusing ATPase 0.0157 0.2596 0.1477
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0267 0.5664 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0253 0.5282 0.4568
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0267 0.5664 0.5008

Activities

No activities found for this compound.

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.