Detailed information for compound 322848

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.502 | Formula: C24H29N3O8
  • H donors: 2 H acceptors: 5 LogP: 2.72 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)[C@H](C(C)C)NC(=O)COc1cc(nc(c1)C(=O)OC)C(=O)OC
  • InChi: 1S/C24H29N3O8/c1-14(2)21(22(29)25-12-15-7-6-8-16(9-15)32-3)27-20(28)13-35-17-10-18(23(30)33-4)26-19(11-17)24(31)34-5/h6-11,14,21H,12-13H2,1-5H3,(H,25,29)(H,27,28)/t21-/m0/s1
  • InChiKey: AJNPOLAMOTXDAC-NRFANRHFSA-N  

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 fructose 16 bisphosphatase 1 0.0664 1 1
Trichomonas vaginalis CAMK family protein kinase 0.011 0.0887 0.5
Schistosoma mansoni tyrosine kinase 0.0352 0.4865 0.4365
Echinococcus multilocularis insulin receptor 0.0209 0.252 0.1792
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0247 0.314 0.2472
Trichomonas vaginalis CAMK family protein kinase 0.011 0.0887 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0655 0.9849 0.9849
Loa Loa (eye worm) TK/EGFR protein kinase 0.0655 0.9849 0.9849
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0247 0.314 0.2472
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0209 0.252 0.1792
Echinococcus multilocularis 0.0203 0.2412 0.1673
Onchocerca volvulus Serine\/threonine kinase homolog 0.011 0.0887 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0352 0.4865 0.4365
Loa Loa (eye worm) TK/INSR protein kinase 0.0209 0.252 0.252
Toxoplasma gondii fructose-bisphospatase II 0.0664 1 1
Brugia malayi Protein kinase domain containing protein 0.0209 0.252 0.252
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0664 1 1
Trichomonas vaginalis CAMK family protein kinase 0.011 0.0887 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.011 0.0887 0.0887
Schistosoma mansoni tyrosine kinase 0.0348 0.4804 0.4298
Schistosoma mansoni tyrosine kinase 0.0348 0.4804 0.4298
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0209 0.252 0.1792
Echinococcus multilocularis epidermal growth factor receptor 0.0655 0.9849 0.9834
Schistosoma mansoni tyrosine kinase 0.0209 0.252 0.1792
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0664 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0352 0.4865 0.4365
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0664 1 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0664 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0664 1 1
Trichomonas vaginalis CAMK family protein kinase 0.011 0.0887 0.5
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0247 0.314 0.2472
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0664 1 1
Schistosoma mansoni tyrosine kinase 0.0209 0.252 0.1792
Schistosoma mansoni tyrosine kinase 0.0655 0.9849 0.9834
Trichomonas vaginalis CAMK family protein kinase 0.011 0.0887 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.011 0.0887 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.011 0.0887 0.0887
Echinococcus granulosus insulin receptor 0.0209 0.252 0.1792
Leishmania major 0.0664 1 1
Schistosoma mansoni tyrosine kinase 0.0352 0.4865 0.4365
Trichomonas vaginalis CAMK family protein kinase 0.011 0.0887 0.5
Giardia lamblia Kinase, PLK 0.011 0.0887 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0655 0.9849 0.9834
Echinococcus granulosus epidermal growth factor receptor 0.0352 0.4865 0.4365
Trichomonas vaginalis CAMK family protein kinase 0.011 0.0887 0.5
Schistosoma mansoni tyrosine kinase 0.0348 0.4804 0.4298

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 713 uM Inhibition of fluorescent (GpYEEI) binding to Src protein tryrosine kinase SH2 domain ChEMBL. 15261270
IC50 (binding) = 713 uM Inhibition of fluorescent (GpYEEI) binding to Src protein tryrosine kinase SH2 domain ChEMBL. 15261270

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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