Detailed information for compound 323419

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.533 | Formula: C24H29N7O2
  • H donors: 3 H acceptors: 4 LogP: 2.06 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)NCCCN1CCOCC1
  • InChi: 1S/C24H29N7O2/c1-18-5-6-20(28-24(32)27-9-3-11-31-12-14-33-15-13-31)16-22(18)30-23-26-10-7-21(29-23)19-4-2-8-25-17-19/h2,4-8,10,16-17H,3,9,11-15H2,1H3,(H,26,29,30)(H2,27,28,32)
  • InChiKey: JFCRWCHHUGAJGI-UHFFFAOYSA-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 fructose-16-bisphosphatase-related 0.0325 0.3229 0.3129
Echinococcus multilocularis epidermal growth factor receptor 0.061 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0325 0.3229 0.3129
Schistosoma mansoni tyrosine kinase 0.0328 0.3299 0.32
Loa Loa (eye worm) TK/EGFR protein kinase 0.061 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0195 0.0145 0.0145
Schistosoma mansoni tyrosine kinase 0.0328 0.3299 0.32
Brugia malayi fructose-1,6-bisphosphatase 0.0325 0.3229 0.3129
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0325 0.3229 0.3229
Echinococcus multilocularis insulin receptor 0.0195 0.0145 0.0145
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0325 0.3229 0.3129
Schistosoma mansoni tyrosine kinase 0.0324 0.3217 0.3117
Schistosoma mansoni tyrosine kinase 0.0324 0.3217 0.3117
Echinococcus granulosus epidermal growth factor receptor 0.0328 0.3299 0.32
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0325 0.3229 0.5
Echinococcus granulosus epidermal growth factor receptor 0.061 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0328 0.3299 0.3299
Schistosoma mansoni tyrosine kinase 0.061 1 1
Toxoplasma gondii fructose-bisphospatase II 0.0325 0.3229 0.5
Schistosoma mansoni tyrosine kinase 0.0324 0.3217 0.3117
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0328 0.3299 0.32
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0325 0.3229 0.5
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0325 0.3229 0.5
Leishmania major 0.0325 0.3229 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 nM inhibitory concentration required to inhibit Ab1 tyrosine kinase was not determined ChEMBL. 15501042
IC50 (binding) 0 nM Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase ChEMBL. 15501042
IC50 (binding) = 414 nM Inhibitory concentration required to inhibit PDGFR kinase was determined ChEMBL. 15501042
Inhibition (binding) = 49 % Percent inhibition of Abl tyrosine kinase ChEMBL. 15501042
Inhibition (binding) = 49 % Percent inhibition of Abl tyrosine kinase ChEMBL. 15501042

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

1 literature reference was collected for this gene.

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