Detailed information for compound 956546

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 704.664 | Formula: C33H39Cl2N5O6S
  • H donors: 5 H acceptors: 6 LogP: 3.39 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NCCCCCC(=O)N(c1ccc(cc1)C(=O)CC1(O)C(=O)Nc2c1c(Cl)ccc2Cl)C)CCCC[C@H]1SCC2C1NC(=O)N2
  • InChi: 1S/C33H39Cl2N5O6S/c1-40(20-12-10-19(11-13-20)24(41)17-33(46)28-21(34)14-15-22(35)29(28)38-31(33)44)27(43)9-3-2-6-16-36-26(42)8-5-4-7-25-30-23(18-47-25)37-32(45)39-30/h10-15,23,25,30,46H,2-9,16-18H2,1H3,(H,36,42)(H,38,44)(H2,37,39,45)/t23?,25-,30?,33?/m1/s1
  • InChiKey: BNRAAOGEEJZWFD-SPHXDRBSSA-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 granulosus c src tyrosine kinase 0.0008 0.1118 0.1118
Entamoeba histolytica hypothetical protein, conserved 0.0009 0.1349 0.1744
Echinococcus granulosus tyrosine protein kinase Blk 0.0033 0.8882 0.8882
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0037 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0033 0.8882 0.8882
Entamoeba histolytica hypothetical protein 0.0009 0.1349 0.1744
Entamoeba histolytica hypothetical protein 0.0009 0.1349 0.1744
Entamoeba histolytica hypothetical protein, conserved 0.0009 0.1349 0.1744
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 1 1
Echinococcus multilocularis eukaryotic elongation factor 2 kinase 0.0031 0.819 0.819
Echinococcus multilocularis tyrosine protein kinase Srms 0.0033 0.8882 0.8882
Schistosoma mansoni adapter molecule crk 0.0007 0.0796 0.0796
Echinococcus multilocularis c src tyrosine kinase 0.0008 0.1118 0.1118
Echinococcus granulosus tyrosine protein kinase Src42A 0.0037 1 1
Entamoeba histolytica protein kinase, putative 0.003 0.7735 1
Onchocerca volvulus 0.0005 0 0.5
Schistosoma mansoni elongation factor 2 kinase 0.0009 0.1349 0.1349
Schistosoma mansoni elongation factor 2 kinase 0.0009 0.1349 0.1349
Echinococcus granulosus tyrosine kinase 0.0033 0.8882 0.8882
Schistosoma mansoni tyrosine kinase 0.0037 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0007 0.0796 0.0796
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 1 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0007 0.0796 0.0796
Trypanosoma cruzi myosin heavy chain kinase A, putative 0.0031 0.819 0.5
Schistosoma mansoni growth factor receptor-bound protein 0.0007 0.0796 0.0796
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0037 1 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0007 0.0796 0.0796
Entamoeba histolytica hypothetical protein, conserved 0.0009 0.1349 0.1744
Brugia malayi Sex muscle abnormal protein 5 0.0007 0.0796 0.0796
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0037 1 1
Echinococcus multilocularis NCK adaptor protein 0.0007 0.0796 0.0796
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0007 0.0796 0.0796
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0037 1 1
Entamoeba histolytica hypothetical protein 0.0009 0.1349 0.1744
Trypanosoma cruzi myosin heavy chain kinase A, putative 0.0031 0.819 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0037 1 1
Onchocerca volvulus 0.0005 0 0.5
Entamoeba histolytica hypothetical protein 0.0009 0.1349 0.1744
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0037 1 1
Entamoeba histolytica protein kinase, putative 0.0009 0.1349 0.1744
Leishmania major myosin heavy chain kinase a-like protein 0.0031 0.819 1
Schistosoma mansoni nck2/grb4 0.0007 0.0796 0.0796
Echinococcus granulosus tyrosine protein kinase HCK 0.003 0.7735 0.7735
Schistosoma mansoni tyrosine kinase 0.0037 1 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0796 0.0796
Loa Loa (eye worm) TK protein kinase 0.0033 0.8882 0.8882
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0037 1 1
Echinococcus granulosus NCK adaptor protein 0.0007 0.0796 0.0796
Echinococcus granulosus eukaryotic elongation factor 2 kinase 0.0031 0.819 0.819
Loa Loa (eye worm) TK protein kinase 0.003 0.7735 0.7735
Entamoeba histolytica hypothetical protein 0.0009 0.1349 0.1744
Brugia malayi Tyrosine-protein kinase abl-1 0.0008 0.1118 0.1118
Schistosoma mansoni tyrosine kinase 0.0008 0.1118 0.1118
Entamoeba histolytica protein kinase, putative 0.0013 0.2467 0.3189
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0032 0.856 0.856
Entamoeba histolytica elongation factor-2 kinase, putative 0.0009 0.1349 0.1744
Onchocerca volvulus 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Entamoeba histolytica hypothetical protein 0.0009 0.1349 0.1744
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 1 1
Brugia malayi MHCK/EF2 kinase domain family protein 0.0031 0.819 0.819
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0008 0.1118 0.1118
Loa Loa (eye worm) SRC-1 0.0037 1 1
Onchocerca volvulus 0.0005 0 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0032 0.856 0.856
Echinococcus multilocularis tyrosine protein kinase Abl 0.0008 0.1118 0.1118
Trypanosoma brucei myosin heavy chain kinase A, putative 0.0031 0.819 0.5
Onchocerca volvulus 0.0005 0 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0037 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0037 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0007 0.0796 0.0796
Schistosoma mansoni eukaryotic elongation factor 2 kinase (eef-2 kinase) 0.0031 0.819 0.819
Echinococcus granulosus growth factor receptor bound protein 2 0.0007 0.0796 0.0796
Schistosoma mansoni tyrosine kinase 0.0008 0.1118 0.1118
Entamoeba histolytica hypothetical protein 0.0009 0.1349 0.1744
Echinococcus granulosus tyrosine protein kinase Src64B 0.0037 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0008 0.1118 0.1118
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0033 0.8882 0.8882
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 1 1
Trypanosoma brucei myosin heavy chain kinase A, putative 0.0031 0.819 0.5
Brugia malayi Variant SH3 domain containing protein 0.0007 0.0796 0.0796
Echinococcus multilocularis tyrosine protein kinase HCK 0.003 0.7735 0.7735
Brugia malayi protein-tyrosine kinase 0.0033 0.8882 0.8882
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0008 0.1118 0.1118
Echinococcus multilocularis tyrosine protein kinase Blk 0.0033 0.8882 0.8882
Loa Loa (eye worm) hypothetical protein 0.0031 0.819 0.819
Brugia malayi Variant SH3 domain containing protein 0.0007 0.0796 0.0796
Entamoeba histolytica hypothetical protein 0.0009 0.1349 0.1744

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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