Detailed information for compound 1683875

Basic information

Technical information
  • TDR Targets ID: 1683875
  • Name: 1-[(5R,6R,7S,9R)-4-amino-6-(tert-butyl-dimeth ylsilyl)oxy-9-[(tert-butyl-dimethylsilyl)oxym ethyl]-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro[ 4.4]non-3-en-7-yl]-3-phenylurea
  • MW: 599.887 | Formula: C26H45N3O7SSi2
  • H donors: 3 H acceptors: 3 LogP: 4.44 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1)N[C@H]1O[C@@H]([C@]2([C@H]1O[Si](C(C)(C)C)(C)C)OS(=O)(=O)C=C2N)CO[Si](C(C)(C)C)(C)C
  • InChi: 1S/C26H45N3O7SSi2/c1-24(2,3)38(7,8)33-16-20-26(19(27)17-37(31,32)36-26)21(35-39(9,10)25(4,5)6)22(34-20)29-23(30)28-18-14-12-11-13-15-18/h11-15,17,20-22H,16,27H2,1-10H3,(H2,28,29,30)/t20-,21+,22+,26-/m1/s1
  • InChiKey: PQWSKILKAIAIKF-FYBXHKAZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(5R,6R,7S,9R)-4-amino-6-(tert-butyl-dimethyl-silyl)oxy-9-[(tert-butyl-dimethyl-silyl)oxymethyl]-2,2-dioxo-1,8-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-7-yl]-3-phenyl-urea
  • 1-[(5R,6R,7S,9R)-4-amino-6-(tert-butyl-dimethyl-silyl)oxy-9-[(tert-butyl-dimethyl-silyl)oxymethyl]-2,2-diketo-1,8-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-7-yl]-3-phenyl-urea

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
Treponema pallidum hexokinase (hxk) 0.0081 0.2006 0.5
Trypanosoma brucei hexokinase 0.0081 0.2006 0.5
Echinococcus granulosus hexokinase 0.0081 0.2006 0.2006
Trypanosoma brucei hexokinase 0.0081 0.2006 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0224 1 1
Toxoplasma gondii hexokinase 0.0081 0.2006 0.5
Echinococcus granulosus hexokinase 0.0081 0.2006 0.2006
Echinococcus multilocularis glycogen phosphorylase 0.0224 1 1
Trypanosoma cruzi hexokinase, putative 0.0081 0.2006 0.5
Echinococcus granulosus hexokinase 0.0081 0.2006 0.2006
Echinococcus granulosus glycogen phosphorylase 0.0224 1 1
Brugia malayi hexokinase 0.0081 0.2006 0.2006
Trichomonas vaginalis glycogen phosphorylase, putative 0.0224 1 0.5
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0097 0.2906 0.5
Schistosoma mansoni glycogen phosphorylase 0.0224 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0224 1 0.5
Echinococcus multilocularis hexokinase 0.0081 0.2006 0.2006
Onchocerca volvulus Glycogen phosphorylase homolog 0.0224 1 1
Onchocerca volvulus 0.0081 0.2006 0.1735
Onchocerca volvulus 0.0081 0.2006 0.1735
Leishmania major hexokinase, putative 0.0081 0.2006 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.0224 1 1
Echinococcus multilocularis Glycosyl transferase, family 35 0.0224 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0224 1 1
Onchocerca volvulus 0.0081 0.2006 0.1735
Brugia malayi Hexokinase family protein 0.0081 0.2006 0.2006
Loa Loa (eye worm) hexokinase type II 0.0081 0.2006 0.2006
Echinococcus granulosus hexokinase type 2 0.0081 0.2006 0.2006
Brugia malayi Hexokinase family protein 0.0051 0.0328 0.0328
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0097 0.2906 0.5
Schistosoma mansoni glycogen phosphorylase 0.0097 0.2906 0.2906
Entamoeba histolytica glycogenphosphorylase, putative 0.0097 0.2906 0.1125
Schistosoma mansoni hexokinase 0.0081 0.2006 0.2006
Echinococcus multilocularis hexokinase 0.0081 0.2006 0.2006
Giardia lamblia Glycogen phosphorylase 0.0224 1 0.5
Echinococcus multilocularis hexokinase 0.0081 0.2006 0.2006
Schistosoma mansoni glycogen phosphorylase 0.0224 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0097 0.2906 0.1125
Loa Loa (eye worm) hypothetical protein 0.0055 0.0574 0.0574
Entamoeba histolytica glycogen phosphorylase, putative 0.0097 0.2906 0.1125
Loa Loa (eye worm) hexokinase 0.0081 0.2006 0.2006
Trypanosoma cruzi hexokinase, putative 0.0081 0.2006 0.5
Echinococcus granulosus glycogen phosphorylase 0.0224 1 1
Chlamydia trachomatis glycogen phosphorylase 0.0224 1 0.5
Leishmania major hexokinase, putative 0.0081 0.2006 0.5
Trypanosoma brucei hexokinase, putative 0.0081 0.2006 0.5
Loa Loa (eye worm) hexokinase 0.0051 0.0328 0.0328
Echinococcus granulosus Glycosyl transferase family 35 0.0224 1 1
Echinococcus multilocularis hexokinase type 2 0.0081 0.2006 0.2006
Plasmodium vivax hexokinase, putative 0.0081 0.2006 0.5
Plasmodium falciparum hexokinase 0.0081 0.2006 0.5
Loa Loa (eye worm) hexokinase 0.0081 0.2006 0.2006
Echinococcus multilocularis glycogen phosphorylase 0.0224 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 4.2 uM compound was tested for cytostatic concentration against mock infected cells of CEM cell line ChEMBL. 9804703
CC50 (functional) = 4.3 uM Cytostatic concentration test against mock infected human cells of MT-4 cell line ChEMBL. 9804703
EC50 (functional) > 2 uM compound was tested for antiviral activity against HIV-2 (ROB) in MT-4 cell line, activity expressed as concentration required to protect 50% of the virus-infected cells against destruction by the virus. ChEMBL. 9804703

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9804703

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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