Detailed information for compound 1564560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.447 | Formula: C22H25N3O11
  • H donors: 1 H acceptors: 8 LogP: -1.21 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OC[C@H]1O[C@@H](n2nnc(c2)C2(O)C=CC(=O)C=C2)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
  • InChi: 1S/C22H25N3O11/c1-11(26)32-10-16-18(33-12(2)27)19(34-13(3)28)20(35-14(4)29)21(36-16)25-9-17(23-24-25)22(31)7-5-15(30)6-8-22/h5-9,16,18-21,31H,10H2,1-4H3/t16-,18+,19+,20-,21-/m1/s1
  • InChiKey: RTZVANQIVNRNFB-OBJCFNGXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 heat shock protein 85, putative 0.037393 0.334458 1
Trypanosoma brucei heat shock protein, putative 0.037393 0.334458 0.5
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Trichomonas vaginalis heat shock protein, putative 0.0285177 0.140916 0.326631
Trichomonas vaginalis heat shock protein, putative 0.0285177 0.140916 0.326631
Toxoplasma gondii heat shock protein HSP90 0.037393 0.334458 0.5
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Trypanosoma brucei heat shock protein, putative 0.037393 0.334458 0.5
Trypanosoma brucei heat shock protein, putative 0.037393 0.334458 0.5
Trypanosoma brucei Heat shock protein 83, putative 0.037393 0.334458 0.5
Echinococcus granulosus heat shock protein 0.037393 0.334458 1
Echinococcus granulosus heat shock protein 90 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Plasmodium vivax endoplasmin, putative 0.037393 0.334458 0.5
Echinococcus multilocularis heat shock protein 0.037393 0.334458 1
Trypanosoma brucei heat shock protein 90, putative 0.037393 0.334458 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.037393 0.334458 1
Brugia malayi heat shock protein 90 0.037393 0.334458 0.5
Trypanosoma brucei heat shock protein, putative 0.037393 0.334458 0.5
Trypanosoma brucei heat shock protein 90, putative 0.037393 0.334458 0.5
Trichomonas vaginalis heat shock protein, putative 0.037393 0.334458 1
Treponema pallidum heat shock protein 90 0.0285177 0.140916 0.5
Mycobacterium tuberculosis Arylamine N-acetyltransferase Nat (arylamine acetylase) 0.0679128 1 1
Entamoeba histolytica heat shock protein 90, putative 0.037393 0.334458 0.5
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Trypanosoma brucei heat shock protein, putative 0.037393 0.334458 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0285177 0.140916 0.421326
Toxoplasma gondii heat shock protein 90, putative 0.037393 0.334458 0.5
Trypanosoma cruzi Heat shock protein 83, putative 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0285177 0.140916 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.037393 0.334458 1
Brugia malayi Endoplasmin precursor 0.037393 0.334458 0.5
Trypanosoma cruzi heat shock protein 90, putative 0.0285177 0.140916 0.421326
Loa Loa (eye worm) heat shock protein 90 0.037393 0.334458 0.5
Trypanosoma brucei heat shock protein, putative 0.037393 0.334458 0.5
Trypanosoma brucei heat shock protein, putative 0.037393 0.334458 0.5
Entamoeba histolytica heat shock protein 90, putative 0.037393 0.334458 0.5
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Schistosoma mansoni heat shock protein 0.037393 0.334458 0.5
Loa Loa (eye worm) endoplasmin 0.037393 0.334458 0.5
Schistosoma mansoni endoplasmin 0.037393 0.334458 0.5
Trypanosoma cruzi heat shock protein 90, putative 0.037393 0.334458 1
Echinococcus multilocularis heat shock protein 90 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Trypanosoma brucei heat shock protein, putative 0.037393 0.334458 0.5
Schistosoma mansoni heat shock protein 0.037393 0.334458 0.5
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0285177 0.140916 0.5
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.0679128 1 1
Plasmodium falciparum heat shock protein 90 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Leishmania major heat shock protein 83-1 0.037393 0.334458 1
Plasmodium vivax heat shock protein 86, putative 0.037393 0.334458 0.5
Giardia lamblia Heat shock protein HSP 90-alpha 0.037393 0.334458 1
Schistosoma mansoni endoplasmin 0.037393 0.334458 0.5
Trichomonas vaginalis heat shock protein, putative 0.0285177 0.140916 0.326631

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 10 uM Antitrypanosomal activity against blood stream form of Trypanosoma brucei after 69 hrs by resazurin-based fluorescence assay ChEMBL. 22264753
EC50 (ADMET) > 50 uM Cytotoxicity against human MRC5 cells after 3 days by resazurin-based fluorescence assay ChEMBL. 22264753

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 22264753
Trypanosoma brucei ChEMBL23 22264753

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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