Detailed information for compound 1737243

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.487 | Formula: C24H27N3O7
  • H donors: 1 H acceptors: 3 LogP: 2.86 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1cc(NC(=O)C)nc(n1)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C24H27N3O7/c1-13(28)25-21-12-16(14-8-17(29-2)22(33-6)18(9-14)30-3)26-24(27-21)15-10-19(31-4)23(34-7)20(11-15)32-5/h8-12H,1-7H3,(H,25,26,27,28)
  • InChiKey: KXEBOASEBSCFDO-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 adenosine A3 receptor Starlite/ChEMBL References

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
Loa Loa (eye worm) TK/INSR protein kinase 0.0136 0.34 0.314
Loa Loa (eye worm) TK/ALK protein kinase 0.0239 0.7855 0.777
Brugia malayi Protein kinase domain containing protein 0.0079 0.0924 0.0566
Echinococcus multilocularis kinase protein 0.0282 0.9707 0.9696
Schistosoma mansoni tyrosine kinase 0.0136 0.34 0.7442
Echinococcus granulosus mitogen activated protein kinase 3 0.0112 0.2373 0.2072
Schistosoma mansoni tyrosine kinase 0.0136 0.34 0.7442
Brugia malayi MAP kinase sur-1 0.0112 0.2373 0.2072
Loa Loa (eye worm) TKL/MLK/TAK1 protein kinase 0.0289 1 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0282 0.9707 0.9696
Echinococcus multilocularis insulin receptor 0.0136 0.34 0.314
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0112 0.2373 0.5
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0163 0.4569 1
Trichomonas vaginalis STE family protein kinase 0.0163 0.4569 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.6283 0.6137
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0136 0.34 0.314
Echinococcus multilocularis kinase protein 0.0282 0.9707 0.9696
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0163 0.4569 1
Echinococcus granulosus dual specificity mitogen activated protein 0.0163 0.4569 0.4354
Loa Loa (eye worm) hypothetical protein 0.007 0.0545 0.0172
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.0163 0.4569 0.4354
Echinococcus multilocularis dual specificity mitogen activated protein 0.0163 0.4569 0.4354
Brugia malayi Protein kinase domain containing protein 0.0136 0.34 0.314
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0282 0.9707 0.9696
Schistosoma mansoni protein kinase 0.0163 0.4569 1
Echinococcus multilocularis mitogen activated protein kinase 0.0112 0.2373 0.2072
Echinococcus granulosus 3'partial|mitogen activated protein kinase kinase kinase 0.0282 0.9707 0.9696
Echinococcus multilocularis mitogen activated protein kinase 3 0.0112 0.2373 0.2072
Trichomonas vaginalis STE family protein kinase 0.0163 0.4569 1
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0163 0.4569 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0289 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0136 0.34 0.314
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.0163 0.4569 0.4354
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0282 0.9707 0.9696
Giardia lamblia Kinase, STE STE20 0.0163 0.4569 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0289 1 1
Brugia malayi Protein kinase domain containing protein 0.0239 0.7858 0.7774
Echinococcus granulosus 5'partial|3'partial|mitogen activated protein kinase kinase kinase 0.0282 0.9707 0.9696
Schistosoma mansoni serine/threonine protein kinase 0.0112 0.2373 0.5194
Echinococcus granulosus insulin receptor 0.0136 0.34 0.314
Schistosoma mansoni tyrosine kinase 0.0066 0.038 0.0831
Trichomonas vaginalis STE family protein kinase 0.0163 0.4569 1
Echinococcus granulosus mitogen activated protein kinase 0.0112 0.2373 0.2072
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 7 0.0282 0.9707 0.9696
Schistosoma mansoni tyrosine kinase 0.0066 0.038 0.0831
Schistosoma mansoni tyrosine kinase 0.0066 0.038 0.0831
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0112 0.2373 0.2072

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 1 % Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK-293 cells at 1 uM ChEMBL. 23231967
Inhibition (binding) = 1 % Displacement of [3H]4-(2-[7-Amino-2-(2-furyl) [1,2,4]triazolo[2,3-alpha] [1,3,5]triazin-5-ylamino]ethyl)phenol from human adenosine A2A receptor expressed in human HeLa cells at 1 uM ChEMBL. 23231967
Inhibition (binding) = 14 % Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 1 uM ChEMBL. 23231967
Ki (binding) = 7.58 Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells ChEMBL. 23231967
Ki (binding) = 26.1 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells ChEMBL. 23231967

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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