Detailed information for compound 1768647

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.496 | Formula: C22H30N4O7
  • H donors: 7 H acceptors: 6 LogP: -0.5 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]([C@H]([C@@H]1OC(=C([C@H]([C@H]1NC(=O)C)NC(=N)N)C/C=C/c1ccc(cc1)C)C(=O)O)O)O
  • InChi: 1S/C22H30N4O7/c1-11-6-8-13(9-7-11)4-3-5-14-16(26-22(23)24)17(25-12(2)28)20(18(30)15(29)10-27)33-19(14)21(31)32/h3-4,6-9,15-18,20,27,29-30H,5,10H2,1-2H3,(H,25,28)(H,31,32)(H4,23,24,26)/b4-3+/t15-,16-,17-,18-,20-/m1/s1
  • InChiKey: QZNIIBOXWBFAGJ-OTNZLDQOSA-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
Schistosoma mansoni tyrosine kinase 0.0283 0.5022 0.5022
Loa Loa (eye worm) acetylcholinesterase 1 0.0149 0.2149 0.2149
Schistosoma mansoni tyrosine kinase 0.0174 0.2679 0.2679
Trypanosoma brucei histone deacetylase 3 0.0147 0.2097 0.1292
Trichomonas vaginalis histone deacetylase, putative 0.0366 0.6797 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0366 0.6797 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0283 0.5022 0.5022
Leishmania major histone deacetylase, putative 0.0366 0.6797 1
Schistosoma mansoni histone deacetylase 4 5 0.0147 0.2097 0.2097
Brugia malayi Carboxylesterase family protein 0.0149 0.2149 0.2149
Echinococcus granulosus epidermal growth factor receptor 0.0283 0.5022 0.5022
Loa Loa (eye worm) TK/EGFR protein kinase 0.0516 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0174 0.2679 0.2679
Echinococcus granulosus histone deacetylase 3 0.0366 0.6797 0.6797
Echinococcus multilocularis acetylcholinesterase 0.0149 0.2149 0.2149
Trichomonas vaginalis histone deacetylase, putative 0.0366 0.6797 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0174 0.2679 0.2679
Loa Loa (eye worm) histone deacetylase 3 0.0366 0.6797 0.6797
Echinococcus granulosus acetylcholinesterase 0.0149 0.2149 0.2149
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0149 0.2149 0.2149
Loa Loa (eye worm) carboxylesterase 0.0149 0.2149 0.2149
Echinococcus granulosus histone deacetylase 6 0.0154 0.225 0.225
Schistosoma mansoni tyrosine kinase 0.0283 0.5022 0.5022
Loa Loa (eye worm) hypothetical protein 0.0114 0.14 0.14
Schistosoma mansoni histone deacetylase 0.0366 0.6797 0.6797
Echinococcus multilocularis acetylcholinesterase 0.0149 0.2149 0.2149
Trichomonas vaginalis histone deacetylase, putative 0.0366 0.6797 0.5
Brugia malayi Histone deacetylase family protein 0.0147 0.2097 0.2097
Echinococcus granulosus carboxylesterase 5A 0.0149 0.2149 0.2149
Brugia malayi histone deacetylase 3 (HD3) 0.0366 0.6797 0.6797
Echinococcus granulosus histone deacetylase 7 0.0147 0.2097 0.2097
Trypanosoma cruzi histone deacetylase, putative 0.0147 0.2097 0.1292
Brugia malayi Histone deacetylase family protein 0.0147 0.2097 0.2097
Echinococcus granulosus histone deacetylase 1 0.0366 0.6797 0.6797
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0366 0.6797 0.5
Brugia malayi histone deacetylase 11 0.0114 0.14 0.14
Trypanosoma cruzi histone deacetylase 1, putative 0.0366 0.6797 1
Echinococcus multilocularis histone deacetylase 8 0.0114 0.14 0.14
Echinococcus multilocularis histone deacetylase 6 0.0147 0.2097 0.2097
Brugia malayi Carboxylesterase family protein 0.0149 0.2149 0.2149
Trypanosoma brucei histone deacetylase 1 0.0366 0.6797 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0114 0.14 0.14
Echinococcus multilocularis histone deacetylase 0.0147 0.2097 0.2097
Echinococcus multilocularis histone deacetylase 6 0.0154 0.225 0.225
Trypanosoma brucei histone deacetylase 4 0.0147 0.2097 0.1292
Schistosoma mansoni tyrosine kinase 0.0267 0.4667 0.4667
Toxoplasma gondii histone deacetylase HDAC3 0.0366 0.6797 1
Echinococcus granulosus histone deacetylase 0.0147 0.2097 0.2097
Schistosoma mansoni tyrosine kinase 0.0516 1 1
Plasmodium falciparum histone deacetylase 1 0.0366 0.6797 1
Trypanosoma brucei histone deacetylase, putative 0.0147 0.2097 0.1292
Trichomonas vaginalis histone deacetylase, putative 0.0366 0.6797 0.5
Echinococcus multilocularis histone deacetylase 7 0.0147 0.2097 0.2097
Schistosoma mansoni tyrosine kinase 0.0267 0.4667 0.4667
Loa Loa (eye worm) hypothetical protein 0.0149 0.2149 0.2149
Echinococcus granulosus acetylcholinesterase 0.0149 0.2149 0.2149
Brugia malayi Histone deacetylase 1 0.0366 0.6797 0.6797
Toxoplasma gondii histone deacetylase HDAC1 0.0147 0.2097 0.1292
Onchocerca volvulus Histone deacetylase 10 homolog 0.0114 0.14 1
Echinococcus multilocularis carboxylesterase 5A 0.0149 0.2149 0.2149
Trypanosoma cruzi histone deacetylase 1, putative 0.0366 0.6797 1
Toxoplasma gondii histone deacetylase HDAC2 0.0366 0.6797 1
Schistosoma mansoni tyrosine kinase 0.0267 0.4667 0.4667
Echinococcus granulosus histone deacetylase 6 0.0147 0.2097 0.2097
Loa Loa (eye worm) hypothetical protein 0.0455 0.8704 0.8704
Plasmodium vivax histone deacetylase 2, putative 0.0147 0.2097 0.1292
Echinococcus multilocularis histone deacetylase 1 0.0366 0.6797 0.6797
Plasmodium vivax histone deacetylase 1, putative 0.0366 0.6797 1
Brugia malayi Protein kinase domain containing protein 0.0174 0.2679 0.2679
Entamoeba histolytica histone deacetylase, putative 0.0366 0.6797 1
Trichomonas vaginalis histone deacetylase, putative 0.0366 0.6797 0.5
Loa Loa (eye worm) histone deacetylase 0.0147 0.2097 0.2097
Schistosoma mansoni histone deacetylase hda2 0.0154 0.225 0.225
Giardia lamblia Histone deacetylase 0.0366 0.6797 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0516 1 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.2149 0.2149
Echinococcus granulosus epidermal growth factor receptor 0.0516 1 1
Echinococcus multilocularis histone deacetylase 6 0.0147 0.2097 0.2097
Echinococcus multilocularis 0.0155 0.2277 0.2277
Echinococcus multilocularis insulin receptor 0.0174 0.2679 0.2679
Brugia malayi histone deacetylase 1 (HD1) 0.0366 0.6797 0.6797
Plasmodium vivax histone deacetylase, putative 0.0147 0.2097 0.1292
Echinococcus granulosus histone deacetylase 8 0.0114 0.14 0.14
Echinococcus granulosus insulin receptor 0.0174 0.2679 0.2679
Schistosoma mansoni tyrosine kinase 0.0174 0.2679 0.2679
Loa Loa (eye worm) histone deacetylase 1 0.0366 0.6797 0.6797
Loa Loa (eye worm) histone deacetylase 11 0.0114 0.14 0.14
Schistosoma mansoni histone deacetylase hda2 0.0114 0.14 0.14
Schistosoma mansoni histone deacetylase 0.0366 0.6797 0.6797
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0366 0.6797 0.5
Echinococcus granulosus histone deacetylase 6 0.0147 0.2097 0.2097
Loa Loa (eye worm) hypothetical protein 0.0366 0.6797 0.6797
Trypanosoma cruzi histone deacetylase, putative 0.0147 0.2097 0.1292
Leishmania major histone deacetylase, putative 0.0366 0.6797 1
Echinococcus multilocularis histone deacetylase 3 0.0366 0.6797 0.6797
Loa Loa (eye worm) histone deacetylase 7A 0.0147 0.2097 0.2097
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0174 0.2679 0.2679
Trypanosoma cruzi histone deacetylase, putative 0.0147 0.2097 0.1292
Schistosoma mansoni histone deacetylase 4 5 0.0147 0.2097 0.2097
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0366 0.6797 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0283 0.5022 0.5022

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.
 
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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