Detailed information for compound 1261139

Basic information

Technical information
  • TDR Targets ID: 1261139
  • Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoe thoxy]benzonitrile
  • MW: 292.332 | Formula: C18H16N2O2
  • H donors: 0 H acceptors: 2 LogP: 2.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccccc1OCC(=O)N1CCc2c(C1)cccc2
  • InChi: 1S/C18H16N2O2/c19-11-15-6-3-4-8-17(15)22-13-18(21)20-10-9-14-5-1-2-7-16(14)12-20/h1-8H,9-10,12-13H2
  • InChiKey: KFFZSVNNNYTGIJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethoxy]benzonitrile
  • 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethoxy]benzonitrile
  • SMR000375894
  • T5452989
  • ZINC04846996
  • MLS000770951

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni thyroid hormone receptor 0.0012 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.5 0.5
Brugia malayi steroid hormone receptor 0.0012 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.5 0.5
Onchocerca volvulus 0.0012 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0012 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2818 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 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) = 35.4813 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 (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) 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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