Detailed information for compound 1782608

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.026 | Formula: C17H17Br3O5
  • H donors: 4 H acceptors: 4 LogP: 5.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCOCc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O
  • InChi: 1S/C17H17Br3O5/c1-2-3-25-7-9-6-12(22)16(23)14(19)10(9)4-8-5-11(21)17(24)15(20)13(8)18/h5-6,21-24H,2-4,7H2,1H3
  • InChiKey: MELDVKZTKCUOTK-UHFFFAOYSA-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, non-receptor type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tyrosine protein phosphatase non receptor type 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 mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum expressed protein 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
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
Leishmania major heat shock protein 83-1 0.1221 1 1
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.05 0.0966 0.0966
Leishmania major heat shock protein 83-1 0.1221 1 1
Brugia malayi Hsp90 protein 0.05 0.0966 0.0966
Trichomonas vaginalis heat shock protein, putative 0.0972 0.6883 0.655
Treponema pallidum heat shock protein 90 0.0972 0.6883 0.5
Schistosoma mansoni heat shock protein 0.05 0.0966 0.0966
Leishmania major heat shock protein 83-1 0.1221 1 1
Trypanosoma brucei heat shock protein, putative 0.1221 1 1
Trypanosoma brucei heat shock protein 90, putative 0.1221 1 1
Brugia malayi heat shock protein 90 0.1221 1 1
Trichomonas vaginalis heat shock protein, putative 0.0972 0.6883 0.655
Leishmania major heat shock protein 83-1 0.1221 1 1
Schistosoma mansoni heat shock protein 0.1221 1 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0972 0.6883 0.6883
Trypanosoma brucei heat shock protein, putative 0.1221 1 1
Mycobacterium ulcerans heat shock protein 90 0.0972 0.6883 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0972 0.6883 0.655
Leishmania major heat shock protein 83-1 0.1221 1 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0972 0.6883 0.5
Echinococcus granulosus heat shock protein 90 0.0972 0.6883 0.6883
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0972 0.6883 0.5
Echinococcus granulosus heat shock protein 0.1221 1 1
Toxoplasma gondii heat shock protein HSP90 0.1221 1 1
Plasmodium falciparum heat shock protein 90 0.1221 1 1
Trichomonas vaginalis heat shock protein, putative 0.1221 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.1221 1 1
Echinococcus multilocularis endoplasmin 0.0972 0.6883 0.6883
Echinococcus multilocularis heat shock protein 0.1221 1 1
Leishmania major heat shock protein 83-1 0.1221 1 1
Echinococcus granulosus endoplasmin 0.0972 0.6883 0.6883
Leishmania major heat shock protein 83-1 0.1221 1 1
Trypanosoma brucei heat shock protein 90, putative 0.1221 1 1
Entamoeba histolytica heat shock protein 90, putative 0.1221 1 1
Entamoeba histolytica heat shock protein 90, putative 0.1221 1 1
Trypanosoma brucei heat shock protein, putative 0.1221 1 1
Trypanosoma brucei Heat shock protein 83, putative 0.1221 1 1
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.05 0.0966 0.0966
Giardia lamblia Heat shock protein HSP 90-alpha 0.1221 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0721 0.3729 0.3058
Leishmania major heat shock protein 83-1 0.1221 1 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.05 0.0966 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.1221 1 1
Trypanosoma brucei heat shock protein, putative 0.1221 1 1
Toxoplasma gondii heat shock protein 90, putative 0.1221 1 1
Loa Loa (eye worm) endoplasmin 0.1221 1 1
Echinococcus multilocularis heat shock protein 90 0.1221 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.1221 1 1
Loa Loa (eye worm) heat shock protein 90 0.1221 1 1
Trypanosoma brucei heat shock protein, putative 0.1221 1 1
Leishmania major heat shock protein 83-1 0.1221 1 1
Leishmania major heat shock protein 83-1 0.1221 1 1
Leishmania major heat shock protein 83-1 0.1221 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0972 0.6883 0.655
Trichomonas vaginalis endoplasmin, putative 0.0749 0.4083 0.345
Trypanosoma brucei heat shock protein, putative 0.1221 1 1
Echinococcus multilocularis heat shock protein 90 0.0972 0.6883 0.6883
Plasmodium vivax heat shock protein 86, putative 0.1221 1 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0972 0.6883 0.655
Schistosoma mansoni endoplasmin 0.1221 1 1
Plasmodium falciparum endoplasmin, putative 0.0749 0.4083 0.345
Plasmodium vivax endoplasmin, putative 0.1221 1 1
Trypanosoma brucei heat shock protein, putative 0.1221 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.1221 1 1
Trypanosoma brucei heat shock protein, putative 0.1221 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.1221 1 1
Schistosoma mansoni heat shock protein 0.1221 1 1
Leishmania major heat shock protein 83-1 0.1221 1 1
Leishmania major heat shock protein 83-1 0.1221 1 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0972 0.6883 0.5
Leishmania major heat shock protein 83-1 0.1221 1 1
Trichomonas vaginalis heat shock protein, putative 0.0749 0.4083 0.345
Trichomonas vaginalis heat shock protein, putative 0.0972 0.6883 0.655
Leishmania major heat shock protein 83-1 0.1221 1 1
Leishmania major heat shock protein 83-1 0.1221 1 1
Echinococcus granulosus heat shock protein 90 0.1221 1 1
Schistosoma mansoni endoplasmin 0.1221 1 1
Loa Loa (eye worm) heat shock protein 75 0.05 0.0966 0.0966
Leishmania major heat shock protein 83-1 0.1221 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 uM Inhibition of human recombinant GST-tagged PTP1B using para-nitrophenyl phosphate as substrate after 2 mins ChEMBL. 23644196
Inhibition (binding) = 55.7 % Inhibition of human recombinant GST-tagged PTP1B using para-nitrophenyl phosphate as substrate at 5 ug/ml after 2 mins ChEMBL. 23644196
Inhibition (binding) = 86.15 % Inhibition of human recombinant GST-tagged PTP1B using para-nitrophenyl phosphate as substrate at 20 ug/ml after 2 mins ChEMBL. 23644196

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.

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