Detailed information for compound 1321192

Basic information

Technical information
  • TDR Targets ID: 1321192
  • Name: [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4,5- trimethoxybenzoate
  • MW: 349.335 | Formula: C17H19NO7
  • H donors: 1 H acceptors: 2 LogP: 1.63 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)OCC(=O)NCc1ccco1
  • InChi: 1S/C17H19NO7/c1-21-13-7-11(8-14(22-2)16(13)23-3)17(20)25-10-15(19)18-9-12-5-4-6-24-12/h4-8H,9-10H2,1-3H3,(H,18,19)
  • InChiKey: VLJRBVOASYXOAA-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(2-furylmethylamino)-2-oxo-ethyl] 3,4,5-trimethoxybenzoate
  • 3,4,5-trimethoxybenzoic acid [2-(2-furylmethylamino)-2-oxoethyl] ester
  • 3,4,5-trimethoxybenzoic acid [2-(2-furylmethylamino)-2-keto-ethyl] ester
  • [2-(furan-2-ylmethylamino)-2-oxo-ethyl] 3,4,5-trimethoxybenzoate
  • MLS000058674
  • SMR000066902
  • ZINC02652363
  • T5244209

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.0484 0.1195
Schistosoma mansoni hypothetical protein 0.044 0.4054 0.3751
Onchocerca volvulus 0.044 0.4054 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Loa Loa (eye worm) hypothetical protein 0.0204 0.0484 0.1195
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.044 0.4054 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Loa Loa (eye worm) hypothetical protein 0.0204 0.0484 0.1195
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.0484 0.0484
Brugia malayi Thrombospondin type 1 domain containing protein 0.044 0.4054 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 19.9526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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