Detailed information for compound 1964142

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.414 | Formula: C20H25NO8
  • H donors: 2 H acceptors: 4 LogP: 0.68 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=O)CCc1c(=O)oc2c(c1C)cc(c(c2C=O)O)OCCOC
  • InChi: 1S/C20H25NO8/c1-12-13(4-5-17(23)21-6-7-26-2)20(25)29-19-14(12)10-16(28-9-8-27-3)18(24)15(19)11-22/h10-11,24H,4-9H2,1-3H3,(H,21,23)
  • InChiKey: KHYOVQRAJUBTGL-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 endoplasmic reticulum to nucleus signaling 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Ribonuclease 2-5A family protein Get druggable targets OG5_128843 All targets in OG5_128843
Candida albicans likely protein kinase/endoribonuclease similar to S. cerevisiae IRE1 (YHR079C) multifunctional serine-threonine kinase, ER trans Get druggable targets OG5_128843 All targets in OG5_128843
Candida albicans likely protein kinase/endoribonuclease similar to S. cerevisiae IRE1 (YHR079C) multifunctional serine-threonine kinase, ER trans Get druggable targets OG5_128843 All targets in OG5_128843
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128843 All targets in OG5_128843
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease Get druggable targets OG5_128843 All targets in OG5_128843
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128843 All targets in OG5_128843
Loa Loa (eye worm) IRE protein kinase Get druggable targets OG5_128843 All targets in OG5_128843
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease Get druggable targets OG5_128843 All targets in OG5_128843
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
Entamoeba histolytica protein kinase, putative 0.0119 0.7361 0.7361
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0136 0.909 0.909
Trypanosoma brucei rac serine-threonine kinase, putative 0.0145 1 0.5
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0091 0.4453 0.5
Entamoeba histolytica protein kinase, putative 0.0145 1 1
Trichomonas vaginalis AGC family protein kinase 0.0145 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.01 0.5363 1
Echinococcus multilocularis nervana 2 0.0089 0.4313 0.586
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0091 0.4453 0.605
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0091 0.4453 0.605
Giardia lamblia Kinase, AGC PKA 0.0091 0.4453 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0089 0.4313 0.586
Toxoplasma gondii AGC kinase 0.0136 0.909 0.5
Echinococcus granulosus serine/threonine protein kinase 0.01 0.5363 0.7286
Echinococcus granulosus nervana 2 0.0089 0.4313 0.586
Trichomonas vaginalis AGC family protein kinase 0.0145 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.01 0.5363 1
Trichomonas vaginalis AGC family protein kinase 0.0145 1 1
Echinococcus granulosus nervana 2 0.0089 0.4313 0.586
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0119 0.7361 1
Trichomonas vaginalis serine threonine-protein kinase, putative 0.006 0.1356 0.1356
Entamoeba histolytica protein kinase 2, putative 0.0091 0.4453 0.4453
Trichomonas vaginalis conserved hypothetical protein 0.006 0.1356 0.1356
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.1496 0.279
Trichomonas vaginalis AGC family protein kinase 0.0145 1 1
Entamoeba histolytica protein kinase, putative 0.0136 0.909 0.909
Brugia malayi Ribonuclease 2-5A family protein 0.0119 0.7361 0.7361
Loa Loa (eye worm) AGC/AKT protein kinase 0.0145 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.01 0.5363 0.5363
Schistosoma mansoni serine/threonine-protein kinase 0.01 0.5363 1
Trichomonas vaginalis AGC family protein kinase 0.0145 1 1
Trypanosoma cruzi Protein kinase B 0.01 0.5363 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0091 0.4453 0.605
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0089 0.4313 0.586
Entamoeba histolytica protein kinase, putative 0.0145 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.01 0.5363 0.5363
Echinococcus granulosus Glutaredoxin protein 5 0.0089 0.4313 0.586
Trichomonas vaginalis AGC family protein kinase 0.0145 1 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0136 0.909 0.909
Trichomonas vaginalis AGC family protein kinase 0.0145 1 1
Echinococcus multilocularis nervana 2 0.0089 0.4313 0.586
Loa Loa (eye worm) IRE protein kinase 0.0119 0.7361 0.7361
Entamoeba histolytica protein kinase, putative 0.0119 0.7361 0.7361
Echinococcus multilocularis rac serine:threonine kinase 0.01 0.5363 0.7286
Echinococcus multilocularis Glutaredoxin protein 5 0.0089 0.4313 0.586
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0091 0.4453 0.5
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0119 0.7361 1
Trichomonas vaginalis AGC family protein kinase 0.0056 0.091 0.091

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 100 nM BindingDB_Patents: Inhibition Assay. A fusion protein comprising glutathione S transferase (GST) and human IRE-1alpha (GST-IRE-1alpha) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1alpha activity in vitro. Five ul of a reaction mixture comprising IX reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three ul of a 128 ng/ml IRE-1alpha preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound.After spinning the plates at 1200 rpm for 30 seconds, 3 ul of an IRE-1alpha human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2. ChEMBL. No reference

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

No literature references available for this target.

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