Detailed information for compound 1466616

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.937 | Formula: C24H24ClFN6O4
  • H donors: 3 H acceptors: 4 LogP: 3.86 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCC(=O)N1CCCOc2c1ccc(c2)Nc1ncc(c(n1)Nc1c(F)cccc1C(=O)NC)Cl
  • InChi: 1S/C24H24ClFN6O4/c1-27-23(34)15-5-3-6-17(26)21(15)30-22-16(25)12-28-24(31-22)29-14-7-8-18-19(11-14)36-10-4-9-32(18)20(33)13-35-2/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,27,34)(H2,28,29,30,31)
  • InChiKey: DNRDWKZUFWVTKE-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 MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens insulin receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) TK/INSR protein kinase Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K04527 insulin receptor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129857 All targets in OG5_129857
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) TK/INSR protein kinase 0.0159 0.0073 0.1781
Onchocerca volvulus 0.0797 0.0409 1
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0797 0.0409 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0035 0.0842
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0797 0.0409 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0159 0.0073 0.1741
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0797 0.0409 1
Schistosoma mansoni tyrosine kinase 0.0073 0.0028 0.0671
Echinococcus multilocularis epidermal growth factor receptor 0.0073 0.0028 0.0673
Echinococcus multilocularis plexin a4 0.0025 0.0002 0.0052
Echinococcus granulosus epidermal growth factor receptor 0.0073 0.0028 0.0625
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0797 0.0409 0.5
Schistosoma mansoni tyrosine kinase 0.0159 0.0073 0.1781
Brugia malayi Protein kinase domain containing protein 0.0159 0.0073 0.1781
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0797 0.0409 0.5
Schistosoma mansoni tyrosine kinase 0.0071 0.0026 0.0641
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0797 0.0409 0.5
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.7218 0.3794 0.5
Schistosoma mansoni tyrosine kinase 0.0071 0.0026 0.0641
Loa Loa (eye worm) TK/EGFR protein kinase 0.0073 0.0028 0.0671
Brugia malayi plexin A 0.0025 0.0002 0.0049
Brugia malayi Furin-like cysteine rich region family protein 0.0073 0.0028 0.0671
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0797 0.0409 0.5
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0797 0.0409 1
Echinococcus multilocularis insulin receptor 0.0159 0.0073 0.1784
Loa Loa (eye worm) plexin A 0.0025 0.0002 0.0049
Brugia malayi Protein kinase domain containing protein 0.0089 0.0036 0.0871
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 1.899 1 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0073 0.0028 0.0625
Schistosoma mansoni tyrosine kinase 0.0159 0.0073 0.1781
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0797 0.0409 1
Schistosoma mansoni tyrosine kinase 0.0071 0.0026 0.0641
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0797 0.0409 1
Schistosoma mansoni tyrosine kinase 0.0073 0.0028 0.0671
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 1.899 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0073 0.0028 0.0625
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0159 0.0073 0.1784
Echinococcus multilocularis epidermal growth factor receptor 0.0073 0.0028 0.0673
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0797 0.0409 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.7218 0.3794 0.5
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0797 0.0409 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 1.899 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0797 0.0409 1
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0797 0.0409 0.5
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0797 0.0409 0.5
Schistosoma mansoni tyrosine kinase 0.0073 0.0028 0.0671
Echinococcus granulosus insulin receptor 0.0159 0.0073 0.1741
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0797 0.0409 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 nM Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay ChEMBL. 21190849
IC50 (binding) = 51 nM Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs ChEMBL. 21190849
IC50 (binding) = 930 nM Inhibition of insulin receptor after 1 hr ChEMBL. 21190849

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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