Detailed information for compound 1341833

Basic information

Technical information
  • TDR Targets ID: 1341833
  • Name: (4-methoxyphenyl)methyl 6-(3,4-dimethoxypheny l)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2- carboxylate
  • MW: 449.496 | Formula: C26H27NO6
  • H donors: 1 H acceptors: 2 LogP: 4.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)COC(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccc(c(c1)OC)OC
  • InChi: 1S/C26H27NO6/c1-15-24-20(27-25(15)26(29)33-14-16-5-8-19(30-2)9-6-16)11-18(12-21(24)28)17-7-10-22(31-3)23(13-17)32-4/h5-10,13,18,27H,11-12,14H2,1-4H3
  • InChiKey: WKXOPQGHAXBUEW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid (4-methoxyphenyl)methyl ester
  • 6-(3,4-dimethoxyphenyl)-4-keto-3-methyl-1,5,6,7-tetrahydroindole-2-carboxylic acid (4-methoxybenzyl) ester
  • IVK/2008797
  • C276-0639
  • NCGC00107205-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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 hypothetical protein 0.0043 0 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0477 0.0477
Schistosoma mansoni serine/threonine protein kinase 0.5122 1 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.0477 0.0445
Brugia malayi hypothetical protein 0.0286 0.0477 0.0477
Schistosoma mansoni hypothetical protein 0.0058 0.0029 0.0029
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0058 0.0029 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0477 0.0477
Echinococcus granulosus MAP kinase activated protein kinase 2 0.5122 1 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0033 0.0033
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0033 0.0033
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.5122 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0029 0.0029
Schistosoma mansoni survival motor neuron protein 0.0058 0.0029 0.0029
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.5122 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 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) 6.5131 uM PubChem BioAssay. Nrf2 qHTS screen for inhibitors: Nrf2 A549 ARE-Fluc Confirmation Assay for Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) = 28.1838 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) 31.6228 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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