Detailed information for compound 1597987

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.624 | Formula: C28H31N2OS+
  • H donors: 0 H acceptors: 0 LogP: 7.61 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1ccc(cc1)/C=C/c1sc2c([n+]1CCCCCOc1ccccc1)cccc2)C
  • InChi: 1S/C28H31N2OS/c1-29(2)24-18-15-23(16-19-24)17-20-28-30(26-13-7-8-14-27(26)32-28)21-9-4-10-22-31-25-11-5-3-6-12-25/h3,5-8,11-20H,4,9-10,21-22H2,1-2H3/q+1
  • InChiKey: COIRPLYNDMZFNN-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 insulin receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing 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
Schistosoma japonicum Insulin-like peptide receptor precursor, 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
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis insulin receptor 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 granulosus insulin receptor 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
Echinococcus granulosus insulin growth factor 1 receptor beta 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
Brugia malayi Protein kinase domain containing protein 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
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 0.0158 0.1356 0.1339
Schistosoma mansoni tyrosine kinase 0.0158 0.1356 0.1356
Schistosoma mansoni tyrosine kinase 0.0072 0.002 0.002
Brugia malayi Protein kinase domain containing protein 0.0087 0.0261 0.0241
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0158 0.1356 0.1339
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0158 0.1356 0.1339
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0716 1 1
Brugia malayi Protein kinase domain containing protein 0.0158 0.1356 0.1339
Schistosoma mansoni tyrosine kinase 0.0072 0.002 0.002
Echinococcus multilocularis insulin receptor 0.0158 0.1356 0.1339
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0716 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0716 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0241 0.0222
Echinococcus granulosus insulin receptor 0.0158 0.1356 0.1339
Schistosoma mansoni tyrosine kinase 0.0158 0.1356 0.1356
Schistosoma mansoni tyrosine kinase 0.0072 0.002 0.002
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0716 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 80 nM Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay ChEMBL. 22285571

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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