Detailed information for compound 882243

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.917 | Formula: C21H28ClN3O5
  • H donors: 1 H acceptors: 4 LogP: 1.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC(n1ncc(c1)NC(=O)C12C[C@@H]3C[C@H](C1)CC(C2)(C3)Cl)CC(=O)OC
  • InChi: 1S/C21H28ClN3O5/c1-29-17(26)4-16(5-18(27)30-2)25-11-15(10-23-25)24-19(28)20-6-13-3-14(7-20)9-21(22,8-13)12-20/h10-11,13-14,16H,3-9,12H2,1-2H3,(H,24,28)/t13-,14+,20+,21-
  • InChiKey: BEBSKYNBOPYZGL-HVEVLSQBSA-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
Plasmodium falciparum serine/threonine protein kinase, putative 0.0112 0.2149 0.5
Schistosoma mansoni protein kinase 0.0112 0.2149 0.1925
Echinococcus multilocularis insulin receptor 0.0095 0.1765 0.1921
Echinococcus multilocularis ryanodine receptor 44f 0.0286 0.6161 0.7602
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0159 0.3232 0.3817
Giardia lamblia Aurora kinase 0.0112 0.2149 0.5
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0112 0.2149 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0095 0.1765 0.1921
Loa Loa (eye worm) hypothetical protein 0.0286 0.6161 0.9703
Loa Loa (eye worm) AUR protein kinase 0.0112 0.2149 0.3385
Schistosoma mansoni tyrosine kinase 0.0095 0.1765 0.1529
Loa Loa (eye worm) hypothetical protein 0.0083 0.1481 0.2332
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0052 0.0783 0.0519
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0112 0.2149 1
Entamoeba histolytica protein kinase, putative 0.0112 0.2149 1
Schistosoma mansoni tyrosine kinase 0.0159 0.3232 0.3039
Loa Loa (eye worm) hypothetical protein 0.0086 0.1563 0.2461
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0112 0.2149 1
Trichomonas vaginalis AGC family protein kinase 0.0112 0.2149 1
Schistosoma mansoni tyrosine kinase 0.0159 0.3232 0.3039
Loa Loa (eye worm) TK/EGFR protein kinase 0.0294 0.635 1
Brugia malayi MIR domain containing protein 0.003 0.0278 0.0278
Brugia malayi serine/threonine kinase 12 0.0112 0.2149 0.2149
Entamoeba histolytica protein kinase, putative 0.0112 0.2149 1
Onchocerca volvulus 0.003 0.0278 0.5
Trichomonas vaginalis AGC family protein kinase 0.0112 0.2149 1
Schistosoma mansoni hypothetical protein 0.0112 0.215 0.1925
Echinococcus multilocularis aurora kinase A 0.0112 0.2149 0.2418
Loa Loa (eye worm) ryanodine receptor 0.0169 0.3472 0.5468
Brugia malayi Protein kinase domain containing protein 0.0095 0.1765 0.1765
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0055 0.0849 0.0588
Echinococcus granulosus ryanodine receptor 44f 0.0367 0.8017 1
Loa Loa (eye worm) AUR protein kinase 0.0112 0.2149 0.3385
Schistosoma mansoni tyrosine kinase 0.0156 0.3162 0.2967
Echinococcus multilocularis 0.0091 0.1665 0.1793
Loa Loa (eye worm) ryanodine receptor 0.0107 0.2039 0.3211
Echinococcus granulosus insulin receptor 0.0095 0.1765 0.1921
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0095 0.1765 0.1921
Echinococcus multilocularis epidermal growth factor receptor 0.0159 0.3232 0.3817
Echinococcus granulosus epidermal growth factor receptor 0.0159 0.3232 0.3817
Brugia malayi serine/threonine protein kinase 6 0.0112 0.2149 0.2149
Schistosoma mansoni tyrosine kinase 0.0156 0.3162 0.2967
Loa Loa (eye worm) hypothetical protein 0.0055 0.0849 0.1337
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0112 0.2149 0.2418
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0163 0.3337 1
Echinococcus granulosus epidermal growth factor receptor 0.0294 0.635 0.7846
Brugia malayi serine/threonine-protein kinase 6 0.0112 0.2149 0.2149
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0112 0.2149 1
Entamoeba histolytica protein kinase domain containing protein 0.0112 0.2149 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0095 0.1765 0.2779
Schistosoma mansoni ryanodine receptor related 0.0453 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0112 0.2149 0.1925
Loa Loa (eye worm) MIR domain-containing protein 0.003 0.0278 0.0437
Brugia malayi cation channel family protein 0.0194 0.4035 0.4035
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0112 0.2149 0.2418
Trichomonas vaginalis AGC family protein kinase 0.0112 0.2149 1
Echinococcus granulosus ryanodine receptor 44f 0.0286 0.6161 0.7602
Schistosoma mansoni tyrosine kinase 0.0156 0.3162 0.2967
Echinococcus multilocularis ryanodine receptor 44f 0.0367 0.8017 1
Brugia malayi Furin-like cysteine rich region family protein 0.0294 0.635 0.635
Leishmania major protein kinase, putative 0.0112 0.2149 1
Entamoeba histolytica protein kinase , putative 0.0112 0.2149 1
Schistosoma mansoni tyrosine kinase 0.0294 0.635 0.6245
Loa Loa (eye worm) AUR protein kinase 0.0112 0.2149 0.3385
Trichomonas vaginalis AGC family protein kinase 0.0112 0.2149 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0139 0.2766 0.2559
Toxoplasma gondii aurora kinase 0.0112 0.2149 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0294 0.635 0.7846
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0163 0.3337 1
Schistosoma mansoni tyrosine kinase 0.0095 0.1765 0.1529
Echinococcus granulosus aurora kinase A 0.0112 0.2149 0.2418

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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