Detailed information for compound 1441985

Basic information

Technical information
  • TDR Targets ID: 1441985
  • Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-me thoxyisoquinolin-1-one
  • MW: 334.369 | Formula: C20H18N2O3
  • H donors: 0 H acceptors: 2 LogP: 2.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1ccn(c2=O)CC(=O)N1CCc2c1cccc2
  • InChi: 1S/C20H18N2O3/c1-25-18-8-4-6-16-15(18)10-11-21(20(16)24)13-19(23)22-12-9-14-5-2-3-7-17(14)22/h2-8,10-11H,9,12-13H2,1H3
  • InChiKey: RJDJSUBSVZFXDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-indolin-1-yl-2-oxo-ethyl)-5-methoxy-isoquinolin-1-one
  • 2-[2-(1-indolinyl)-2-oxoethyl]-5-methoxy-1-isoquinolinone
  • 2-(2-indolin-1-yl-2-keto-ethyl)-5-methoxy-isocarbostyril
  • 2-[2-(2,3-dihydroindol-1-yl)-2-oxo-ethyl]-5-methoxy-isoquinolin-1-one
  • MLS000530113
  • IFLab1_006359
  • SMR000127120
  • ZINC02706552

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Leishmania major hypothetical protein, conserved 0.003 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.3387 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 1 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.3387 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.3387 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 1 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 1 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.3387 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 0.3387 0.5
Loa Loa (eye worm) hypothetical protein 0.003 1 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.3387 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.3387 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.3387 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.3387 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.3387 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.3387 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 1 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.3387 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.3387 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.3387 0.3387
Giardia lamblia DINP protein human, muc B family 0.0023 0.3387 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.3387 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.3387 0.5
Echinococcus granulosus dna polymerase eta 0.0023 0.3387 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.3387 0.3387

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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
Potency (functional) = 39.8107 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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