Detailed information for compound 455920

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 272.339 | Formula: C17H20O3
  • H donors: 2 H acceptors: 2 LogP: 4.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCCCc1ccc(c(c1)O)O
  • InChi: 1S/C17H20O3/c1-20-15-9-6-13(7-10-15)4-2-3-5-14-8-11-16(18)17(19)12-14/h6-12,18-19H,2-5H2,1H3
  • InChiKey: RJNSBIVNUQEMGI-UHFFFAOYSA-N  

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-like growth factor 1 receptor Starlite/ChEMBL References
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing 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
Loa Loa (eye worm) TK/INSR protein 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
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 Insulin-like peptide receptor precursor, 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
Echinococcus multilocularis insulin growth factor 1 receptor beta 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129857 All targets in OG5_129857
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 mansoni tyrosine kinase 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
Schistosoma japonicum ko:K04527 insulin receptor, putative Get druggable targets OG5_129857 All targets in OG5_129857

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni tyrosine kinase 0.0072 0.0011 0.0146
Echinococcus granulosus insulin receptor 0.0158 0.0736 1
Schistosoma mansoni tyrosine kinase 0.0158 0.0736 1
Brugia malayi Protein kinase domain containing protein 0.0087 0.0141 0.1803
Schistosoma mansoni tyrosine kinase 0.0072 0.0011 0.0146
Loa Loa (eye worm) hypothetical protein 0.126 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0158 0.0736 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.126 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0158 0.0736 1
Echinococcus multilocularis insulin receptor 0.0158 0.0736 1
Toxoplasma gondii hypothetical protein 0.126 1 0.5
Loa Loa (eye worm) hypothetical protein 0.126 1 1
Brugia malayi Protein kinase domain containing protein 0.0158 0.0736 1
Schistosoma mansoni tyrosine kinase 0.0072 0.0011 0.0146
Loa Loa (eye worm) TK/INSR protein kinase 0.0158 0.0736 0.0726
Schistosoma mansoni tyrosine kinase 0.0158 0.0736 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0131 0.012

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 uM Inhibition of IGF1R ChEMBL. 17502145
IC50 (binding) = 1.1 uM Inhibition of IGF1R ChEMBL. 17502145
IC50 (binding) = 15 uM Inhibition of 15 LOX ChEMBL. 17502145
IC50 (binding) = 15 uM Inhibition of 15 LOX ChEMBL. 17502145
IC50 (functional) = 15.7 uM Inhibition of IGF1 mediated cell growth in MCF7 cells ChEMBL. 17502145
IC50 (functional) = 15.7 uM Inhibition of IGF1 mediated cell growth in MCF7 cells ChEMBL. 17502145

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17502145

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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