Detailed information for compound 989880

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.532 | Formula: C28H27N3O3
  • H donors: 3 H acceptors: 2 LogP: 4.52 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CNC(=O)/C=C/c1ccccc1)NCCc1c[nH]c2c1cc(OCc1ccccc1)cc2
  • InChi: 1S/C28H27N3O3/c32-27(14-11-21-7-3-1-4-8-21)31-19-28(33)29-16-15-23-18-30-26-13-12-24(17-25(23)26)34-20-22-9-5-2-6-10-22/h1-14,17-18,30H,15-16,19-20H2,(H,29,33)(H,31,32)/b14-11+
  • InChiKey: NZODCJRMQFJECS-SDNWHVSQSA-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
Echinococcus multilocularis epidermal growth factor receptor 0.0109 0.7281 0.7281
Loa Loa (eye worm) TK/INSR protein kinase 0.0046 0.2802 0.2802
Schistosoma mansoni tyrosine kinase 0.0007 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.001 0.026 0.026
Schistosoma mansoni glycogen phosphorylase 0.0082 0.54 0.54
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.003 0.1649 0.1649
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0015 0.0015
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0015 0.0015
Brugia malayi SRC-1 0.0007 0.0015 0.0015
Loa Loa (eye worm) glycogen phosphorylase 0.0082 0.54 0.54
Echinococcus multilocularis lamin 0.0022 0.1116 0.1116
Entamoeba histolytica glycogen phosphorylase, putative 0.0082 0.54 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0036 0.2061 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0015 0.0015
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0015 0.0015
Schistosoma mansoni glycogen phosphorylase 0.0036 0.2061 0.2061
Loa Loa (eye worm) hypothetical protein 0.0011 0.0289 0.0289
Trichomonas vaginalis glycogen phosphorylase, putative 0.0082 0.54 0.5
Schistosoma mansoni lamin 0.0022 0.1116 0.1116
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0046 0.2802 0.2802
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0015 0.0015
Brugia malayi cytoplasmic intermediate filament protein 0.0012 0.0374 0.0374
Echinococcus multilocularis musashi 0.0022 0.1116 0.1116
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0036 0.2061 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0015 0.0015
Schistosoma mansoni tyrosine kinase 0.0107 0.719 0.719
Schistosoma mansoni glycogen phosphorylase 0.0082 0.54 0.54
Loa Loa (eye worm) SRC-1 0.0007 0.0015 0.0015
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0046 0.2802 0.2802
Entamoeba histolytica glycogen phosphorylase, putative 0.0036 0.2061 0.1099
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0015 0.0015
Trichomonas vaginalis glycogen phosphorylase, putative 0.0082 0.54 0.5
Schistosoma mansoni intermediate filament proteins 0.0022 0.1116 0.1116
Schistosoma mansoni tyrosine kinase 0.0109 0.7281 0.7281
Loa Loa (eye worm) TK/EGFR protein kinase 0.0147 1 1
Schistosoma mansoni tyrosine kinase 0.0109 0.7281 0.7281
Schistosoma mansoni tyrosine kinase 0.0147 1 1
Schistosoma mansoni tyrosine kinase 0.0007 0.0015 0.0015
Echinococcus granulosus epidermal growth factor receptor 0.0109 0.7281 0.7281
Echinococcus granulosus glycogen phosphorylase 0.0082 0.54 0.54
Echinococcus granulosus epidermal growth factor receptor 0.0147 1 1
Echinococcus multilocularis lamin dm0 0.0022 0.1116 0.1116
Echinococcus multilocularis tyrosine protein kinase Abl 0.0007 0.0015 0.0015
Echinococcus multilocularis epidermal growth factor receptor 0.0147 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.026 0.026
Loa Loa (eye worm) intermediate filament protein 0.0022 0.1116 0.1116
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0068 0.4355 0.4355
Echinococcus granulosus Glycosyl transferase family 35 0.0082 0.54 0.54
Loa Loa (eye worm) MH2 domain-containing protein 0.0099 0.659 0.659
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0015 0.0015
Brugia malayi Intermediate filament tail domain containing protein 0.0022 0.1116 0.1116
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0015 0.0015
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0015 0.0015
Schistosoma mansoni tyrosine kinase 0.0046 0.2802 0.2802
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0015 0.0015
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0022 0.1116 0.1116
Entamoeba histolytica glycogen phosphorylase, putative 0.0036 0.2061 0.1099
Loa Loa (eye worm) hypothetical protein 0.0022 0.1086 0.1086
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0109 0.7281 0.7281
Echinococcus granulosus lamin 0.0022 0.1116 0.1116
Echinococcus multilocularis glycogen phosphorylase 0.0082 0.54 0.54
Echinococcus granulosus lamin dm0 0.0022 0.1116 0.1116
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0068 0.4355 0.4355
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.003 0.1649 0.1649
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0015 0.0015
Brugia malayi MH2 domain containing protein 0.0099 0.659 0.659
Schistosoma mansoni tyrosine kinase 0.0065 0.4155 0.4155
Chlamydia trachomatis glycogen phosphorylase 0.0082 0.54 0.5
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0015 0.0015
Echinococcus multilocularis 0.0089 0.5885 0.5885
Echinococcus granulosus glycogen phosphorylase 0.0082 0.54 0.54
Loa Loa (eye worm) hypothetical protein 0.0022 0.1116 0.1116
Schistosoma mansoni tyrosine kinase 0.0046 0.2802 0.2802
Giardia lamblia Glycogen phosphorylase 0.0082 0.54 0.5
Schistosoma mansoni hypothetical protein 0.003 0.1649 0.1649
Schistosoma mansoni transcription factor LCR-F1 0.003 0.1649 0.1649
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0015 0.0015
Schistosoma mansoni tyrosine kinase 0.0107 0.719 0.719
Echinococcus multilocularis glycogen phosphorylase 0.0082 0.54 0.54
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0015 0.0015
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0015 0.0015
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0011 0.0289 0.0289
Echinococcus granulosus insulin receptor 0.0046 0.2802 0.2802
Echinococcus multilocularis insulin receptor 0.0046 0.2802 0.2802
Loa Loa (eye worm) transcription factor SMAD2 0.0099 0.659 0.659
Brugia malayi hypothetical protein 0.003 0.1649 0.1649
Schistosoma mansoni tyrosine kinase 0.0007 0.0015 0.0015
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0012 0.0374 0.0374
Schistosoma mansoni tyrosine kinase 0.0007 0.0015 0.0015
Brugia malayi Protein kinase domain containing protein 0.0046 0.2802 0.2802
Brugia malayi intermediate filament protein 0.0022 0.1116 0.1116
Schistosoma mansoni lamin 0.0022 0.1116 0.1116
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0015 0.0015
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0011 0.0289 0.0289
Entamoeba histolytica glycogen phosphorylase, putative 0.0082 0.54 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0015 0.0015
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0015 0.0015
Brugia malayi carbohydrate phosphorylase 0.0082 0.54 0.54
Schistosoma mansoni tyrosine kinase 0.0107 0.719 0.719
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0015 0.0015
Brugia malayi Tyrosine-protein kinase abl-1 0.0007 0.0015 0.0015
Onchocerca volvulus Glycogen phosphorylase homolog 0.0082 0.54 1
Echinococcus granulosus intermediate filament protein 0.0022 0.1116 0.1116
Entamoeba histolytica glycogenphosphorylase, putative 0.0036 0.2061 0.1099
Echinococcus multilocularis Glycosyl transferase, family 35 0.0082 0.54 0.54

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 32.9 % Inhibition of recombinant GST-tagged SIRT2 at 200 uM by Fluor de Lys fluorescence assay ChEMBL. 18701307

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.

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