Detailed information for compound 505427

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1111.23 | Formula: C56H78N4O19
  • H donors: 1 H acceptors: 10 LogP: 2.37 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OC[C@H]1O[C@@H](n2nnc(c2)CN2C[C@@H](C)C[C@@H]3[C@@H]2[C@@H](C)[C@]2(O3)CC[C@@H]3C(=C2C)C[C@H]2[C@H]3CC=C3[C@]2(C)CC[C@@H](C3)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
  • InChi: 1S/C56H78N4O19/c1-26-18-43-46(28(3)56(79-43)17-15-39-40-13-12-36-19-38(68)14-16-55(36,11)42(40)20-41(39)27(56)2)59(21-26)22-37-23-60(58-57-37)53-51(74-34(9)66)49(72-32(7)64)48(44(76-53)24-69-29(4)61)78-54-52(75-35(10)67)50(73-33(8)65)47(71-31(6)63)45(77-54)25-70-30(5)62/h12,23,26,28,38-40,42-54,68H,13-22,24-25H2,1-11H3/t26-,28+,38-,39-,40-,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+,52+,53+,54-,55-,56-/m0/s1
  • InChiKey: URDNQPFJMVDKEN-LMOPHFBXSA-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 tyrosine protein kinase Src64B 0.0155 0.0765 0.0765
Brugia malayi SRC-1 0.0155 0.0765 0.0765
Loa Loa (eye worm) TK/INSR protein kinase 0.0389 0.2813 0.2813
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0164 0.0839 1
Echinococcus granulosus epidermal growth factor receptor 0.0651 0.5113 0.5113
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0155 0.0765 0.0765
Echinococcus granulosus tyrosine protein kinase Src42A 0.013 0.0541 0.0541
Echinococcus granulosus tyrosine protein kinase Fyn 0.0155 0.0765 0.0765
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0164 0.0839 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0155 0.0765 0.0765
Echinococcus granulosus tyrosine protein kinase HCK 0.0126 0.0508 0.0508
Schistosoma mansoni tyrosine kinase 0.0389 0.2813 0.2813
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0155 0.0765 0.0765
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0389 0.2813 0.2813
Schistosoma mansoni tyrosine kinase 0.064 0.5016 0.5016
Mycobacterium ulcerans hypothetical protein 0.0164 0.0839 0.5
Brugia malayi protein-tyrosine kinase 0.0141 0.0638 0.0638
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0155 0.0765 0.0765
Echinococcus granulosus tyrosine protein kinase Fyn 0.0155 0.0765 0.0765
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0155 0.0765 0.0765
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0651 0.5113 0.5113
Echinococcus granulosus epidermal growth factor receptor 0.1208 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0164 0.0839 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0164 0.0839 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0155 0.0765 0.0765
Echinococcus granulosus fatty acid binding protein FABP2 0.0132 0.0564 0.0564
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0141 0.0638 0.0638
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0164 0.0839 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.013 0.0541 0.0541
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0155 0.0765 0.0765
Schistosoma mansoni tyrosine kinase 0.0651 0.5113 0.5113
Echinococcus multilocularis epidermal growth factor receptor 0.1208 1 1
Loa Loa (eye worm) TK protein kinase 0.0141 0.0638 0.0638
Loa Loa (eye worm) TK/EGFR protein kinase 0.1208 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0389 0.2813 0.2813
Loa Loa (eye worm) hypothetical protein 0.0164 0.0839 0.0839
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0155 0.0765 0.0765
Echinococcus multilocularis epidermal growth factor receptor 0.0651 0.5113 0.5113
Echinococcus granulosus insulin receptor 0.0389 0.2813 0.2813
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein 0.054 0.4139 0.4139
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0164 0.0839 0.5
Echinococcus multilocularis fatty acid binding protein FABP2 0.0132 0.0564 0.0564
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0164 0.0839 0.5
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0164 0.0839 0.0839
Echinococcus granulosus tyrosine protein kinase Blk 0.0141 0.0638 0.0638
Schistosoma mansoni tyrosine kinase 0.064 0.5016 0.5016
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0164 0.0839 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0155 0.0765 0.0765
Loa Loa (eye worm) TK protein kinase 0.0126 0.0508 0.0508
Echinococcus multilocularis tyrosine protein kinase HCK 0.0126 0.0508 0.0508
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0155 0.0765 0.0765
Echinococcus granulosus fatty acid binding protein FABP2 0.0132 0.0564 0.0564
Echinococcus multilocularis 0.0373 0.2671 0.2671
Schistosoma mansoni tyrosine kinase 0.0155 0.0765 0.0765
Schistosoma mansoni tyrosine kinase 0.064 0.5016 0.5016
Schistosoma mansoni tyrosine kinase 0.0155 0.0765 0.0765
Brugia malayi Protein kinase domain containing protein 0.0389 0.2813 0.2813
Echinococcus multilocularis fatty acid binding protein FABP2 0.0132 0.0564 0.0564
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0155 0.0765 0.0765
Schistosoma mansoni fatty acid binding protein 0.0132 0.0564 0.0564
Echinococcus granulosus tyrosine protein kinase Lyn 0.0155 0.0765 0.0765
Echinococcus multilocularis insulin receptor 0.0389 0.2813 0.2813
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0164 0.0839 0.5
Schistosoma mansoni tyrosine kinase 0.0389 0.2813 0.2813
Loa Loa (eye worm) SRC-1 0.0155 0.0765 0.0765
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0141 0.0638 0.0638
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0155 0.0765 0.0765
Schistosoma mansoni tyrosine kinase 0.1208 1 1
Schistosoma mansoni tyrosine kinase 0.0651 0.5113 0.5113
Echinococcus multilocularis tyrosine protein kinase Srms 0.0141 0.0638 0.0638
Echinococcus multilocularis tyrosine protein kinase Blk 0.0141 0.0638 0.0638
Echinococcus granulosus tyrosine kinase 0.0141 0.0638 0.0638
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0155 0.0765 0.0765
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.054 0.4139 0.4139
Schistosoma mansoni fatty acid binding protein 0.0132 0.0564 0.0564

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 183 uM Anticancer activity against human A549 cells by MTS assay ChEMBL. 18221872
IC50 (functional) = 183 uM Anticancer activity against human A549 cells by MTS assay ChEMBL. 18221872

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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