Detailed information for compound 413217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.62 | Formula: C29H34N6O
  • H donors: 1 H acceptors: 3 LogP: 5.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC1CN(C)CCN1c1cccc(c1)Nc1nnc2c(n1)c(C)cc(c2)c1c(C)cccc1C
  • InChi: 1S/C29H34N6O/c1-6-36-26-18-34(5)13-14-35(26)24-12-8-11-23(17-24)30-29-31-28-21(4)15-22(16-25(28)32-33-29)27-19(2)9-7-10-20(27)3/h7-12,15-17,26H,6,13-14,18H2,1-5H3,(H,30,31,33)
  • InChiKey: MBXYRBTXYNKZPP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SRC proto-oncogene, non-receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi protein-tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase Yrk, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K08892 fyn-related kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Srms Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Lyn Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
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
Loa Loa (eye worm) SRC-1 0.0045 0.0615 0.0615
Schistosoma mansoni aryl hydrocarbon receptor 0.0101 0.2391 0.7193
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.0615 0.1995
Echinococcus multilocularis transfer RNA-Lys 0.0075 0.1552 0.503
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0123 0.3085 1
Mycobacterium leprae Possible regulatory protein 0.0026 0 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.0433 0.1403
Brugia malayi hypoxia-induced factor 1 0.0312 0.916 0.9119
Echinococcus granulosus tyrosine protein kinase Lyn 0.0045 0.0615 0.1995
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0615 0.1995
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0123 0.3085 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0123 0.3085 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0045 0.0615 0.1995
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0123 0.3085 1
Brugia malayi PAS domain containing protein 0.0101 0.2391 0.2013
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.0433 0.1403
Brugia malayi bHLH-PAS transcription factor 0.0075 0.1552 0.1132
Loa Loa (eye worm) hypoxia-induced factor 1 0.0312 0.916 0.916
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0026 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0615 0.1995
Trichomonas vaginalis conserved hypothetical protein 0.0123 0.3085 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.0473 0.1535
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0123 0.3085 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.0473 0.1535
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.0473 0.1535
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0123 0.3085 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0615 0.1995
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0615 0.1995
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.0615 0.1995
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0123 0.3085 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.0615 0.1995
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0615 0.1995
Loa Loa (eye worm) hypothetical protein 0.0339 1 1
Echinococcus granulosus single minded 2 0.0075 0.1552 0.503
Echinococcus granulosus tyrosine kinase 0.0041 0.0473 0.1535
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.0615 0.1995
Echinococcus granulosus tyrosine protein kinase HCK 0.0036 0.0328 0.1063
Loa Loa (eye worm) TK protein kinase 0.0041 0.0473 0.0473
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.0473 0.1535
Schistosoma mansoni single-minded 0.0101 0.2391 0.7193
Brugia malayi SRC-1 0.0045 0.0615 0.0149
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0615 0.1995
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.0615 0.1995
Schistosoma mansoni hypothetical protein 0.0123 0.3085 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.0615 0.1995
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0123 0.3085 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.0615 0.1995
Onchocerca volvulus 0.0075 0.1552 1
Loa Loa (eye worm) TK protein kinase 0.0036 0.0328 0.0328
Mycobacterium ulcerans putative regulatory protein 0.0075 0.1552 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.0473 0.1535
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.0615 0.1995
Giardia lamblia Rrm3p helicase 0.0123 0.3085 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0123 0.3085 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.0615 0.1995
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0123 0.3085 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0123 0.3085 1
Echinococcus multilocularis tyrosine protein kinase HCK 0.0036 0.0328 0.1063

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.041 uM Inhibition of human recombinant Src kinase ChEMBL. 16931012
IC50 (binding) = 0.041 uM Inhibition of human recombinant Src kinase ChEMBL. 16931012

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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