Detailed information for compound 1341831

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.389 | Formula: C19H22N2O4
  • H donors: 3 H acceptors: 4 LogP: 4.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCNC(=O)c1c(O)nc2c(c1O)CCCC2
  • InChi: 1S/C19H22N2O4/c1-25-13-8-6-12(7-9-13)10-11-20-18(23)16-17(22)14-4-2-3-5-15(14)21-19(16)24/h6-9H,2-5,10-11H2,1H3,(H,20,23)(H2,21,22,24)
  • InChiKey: BFRZHIONYCPRSG-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 microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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 domain containing protein 0.0053 0.0043 1
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.2387 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0346 0.1292 0.1292
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.3371 0.3371
Trichomonas vaginalis CMGC family protein kinase 0.0346 0.1292 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0043 0.0043
Giardia lamblia Kinase, CDC7 0.0346 0.1292 0.5
Onchocerca volvulus 0.0346 0.1292 0.5
Onchocerca volvulus 0.0346 0.1292 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0346 0.1292 0.5
Brugia malayi Protein kinase domain containing protein 0.0346 0.1292 0.1292
Echinococcus granulosus MAP kinase activated protein kinase 2 0.2387 1 1
Schistosoma mansoni kinase 0.0053 0.0043 0.0043
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.3371 0.3371
Echinococcus granulosus microtubule associated protein 2 0.0833 0.3371 0.3371
Echinococcus multilocularis CDC7 cell division cycle 7 0.0346 0.1292 0.1292
Brugia malayi cyclin-dependent kinase 9 0.0053 0.0043 0.0043
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.2387 1 1
Echinococcus granulosus cyclin dependent kinase 9 0.0053 0.0043 0.0043
Echinococcus multilocularis cyclin dependent kinase 9 0.0061 0.0076 0.0076
Echinococcus multilocularis cyclin dependent kinase 9 0.0053 0.0043 0.0043
Loa Loa (eye worm) CDC7 protein kinase 0.0346 0.1292 0.1254
Echinococcus granulosus cyclin dependent kinase 9 0.0061 0.0076 0.0076
Trichomonas vaginalis CMGC family protein kinase 0.0346 0.1292 0.5
Schistosoma mansoni serine/threonine protein kinase 0.2387 1 1
Echinococcus granulosus CDC7 cell division cycle 7 0.0346 0.1292 0.1292

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.1 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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