Detailed information for compound 1421104

Basic information

Technical information
  • TDR Targets ID: 1421104
  • Name: 6-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-b ]pyridine-5,7-dione
  • MW: 312.32 | Formula: C17H16N2O4
  • H donors: 0 H acceptors: 3 LogP: 2.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)CCN1C(=O)c2c(C1=O)nccc2
  • InChi: 1S/C17H16N2O4/c1-22-13-6-5-11(10-14(13)23-2)7-9-19-16(20)12-4-3-8-18-15(12)17(19)21/h3-6,8,10H,7,9H2,1-2H3
  • InChiKey: AELLGMPHXLOPNS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-quinone
  • SMR000021878
  • EU-0021088
  • 6-[2-(3,4-dimethoxyphenyl)ethyl]-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
  • MLS000086376

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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) hypothetical protein 0.018 0.2599 0.2599
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0321 1 1
Brugia malayi TAR-binding protein 0.0199 0.3583 0.3583
Brugia malayi RNA recognition motif domain containing protein 0.0199 0.3583 0.3583
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0199 0.3583 0.3583
Brugia malayi Calcitonin receptor-like protein seb-1 0.0321 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.022 0.4663 0.4663
Schistosoma mansoni hypothetical protein 0.022 0.4663 1
Loa Loa (eye worm) hypothetical protein 0.022 0.4663 0.4663
Loa Loa (eye worm) hypothetical protein 0.018 0.2599 0.2599
Brugia malayi RNA binding protein 0.0199 0.3583 0.3583
Echinococcus multilocularis tar DNA binding protein 0.0199 0.3583 1
Loa Loa (eye worm) RNA binding protein 0.0199 0.3583 0.3583
Brugia malayi Muscleblind-like protein 0.018 0.2599 0.2599
Loa Loa (eye worm) TAR-binding protein 0.0199 0.3583 0.3583
Echinococcus granulosus tar DNA binding protein 0.0199 0.3583 1
Loa Loa (eye worm) hypothetical protein 0.0321 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 79.4328 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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