Detailed information for compound 829874

Basic information

Technical information
  • TDR Targets ID: 829874
  • Name: 6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methyl phenyl)-1,4-dihydroisoquinolin-3-one
  • MW: 403.47 | Formula: C25H25NO4
  • H donors: 0 H acceptors: 1 LogP: 4.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1N(c2ccc(cc2)C)C(=O)Cc2c1cc(OC)c(c2)OC
  • InChi: 1S/C25H25NO4/c1-16-5-9-19(10-6-16)26-24(27)14-18-13-22(29-3)23(30-4)15-21(18)25(26)17-7-11-20(28-2)12-8-17/h5-13,15,25H,14H2,1-4H3
  • InChiKey: ZXUACWZLGSFRBF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • D145-0468
  • NCGC00116328-01
  • Oprea1_489690

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 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
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0072 0.0072
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.6874 0.6874
Loa Loa (eye worm) MH2 domain-containing protein 0.0238 0.5668 0.8246
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0025 0.022 0.5
Brugia malayi hypothetical protein 0.0286 0.6874 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1911 0.1911
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0175 0.4045 1
Schistosoma mansoni hypothetical protein 0.0019 0.0072 0.0184
Echinococcus multilocularis Aminotransferase class III 0.0025 0.022 0.022
Echinococcus multilocularis GPCR, family 2 0.0019 0.0072 0.0072
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1911 0.4897
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0072 0.0072
Echinococcus granulosus geminin 0.0169 0.3902 0.3902
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1122 0.1632
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0072 0.0104
Loa Loa (eye worm) hypothetical protein 0.0286 0.6874 1
Echinococcus granulosus GPCR family 2 0.0019 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.0019 0.0072 0.0104
Schistosoma mansoni hypothetical protein 0.0019 0.0072 0.0184
Schistosoma mansoni hypothetical protein 0.0058 0.1072 0.2748
Schistosoma mansoni hypothetical protein 0.0041 0.0636 0.163
Brugia malayi hypothetical protein 0.0182 0.4243 0.6173
Onchocerca volvulus 0.006 0.111 0.0119
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0072 0.0104
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0175 0.4045 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1911 0.1911
Loa Loa (eye worm) transcription factor SMAD2 0.0238 0.5668 0.8246
Loa Loa (eye worm) hypothetical protein 0.006 0.111 0.1615
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.6874 0.6874
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0175 0.4045 0.5
Plasmodium falciparum ornithine aminotransferase 0.0025 0.022 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0025 0.022 0.022
Schistosoma mansoni cellular tumor antigen P53 0.006 0.111 0.2844
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1072 0.156
Schistosoma mansoni hypothetical protein 0.0169 0.3902 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0636 0.0925
Schistosoma mansoni survival motor neuron protein 0.0058 0.1072 0.2748
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0072 0.0072
Echinococcus multilocularis geminin 0.0169 0.3902 0.3902
Loa Loa (eye worm) hypothetical protein 0.006 0.1122 0.1632
Schistosoma mansoni hypothetical protein 0.0019 0.0072 0.0184
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1911 0.1911
Onchocerca volvulus 0.0182 0.4243 1
Echinococcus granulosus Aminotransferase class III 0.0025 0.022 0.022
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.1911 0.278
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0025 0.022 0.0319
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0175 0.4045 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0072 0.0104
Loa Loa (eye worm) hypothetical protein 0.0182 0.4243 0.6173
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1911 0.1911
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1911 0.4897
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1911 0.4897
Echinococcus multilocularis ornithine aminotransferase 0.0025 0.022 0.022
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.1911 0.278
Mycobacterium ulcerans hypothetical protein 0.0175 0.4045 1
Brugia malayi MH2 domain containing protein 0.0238 0.5668 0.8246
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0025 0.022 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0636 0.0925
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0072 0.0072
Mycobacterium tuberculosis Probable aminotransferase 0.0175 0.4045 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1122 0.1632
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Echinococcus granulosus ornithine aminotransferase 0.0025 0.022 0.022
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0025 0.022 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0072 0.0184
Plasmodium vivax ornithine aminotransferase, putative 0.0025 0.022 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0025 0.022 0.0563
Schistosoma mansoni hypothetical protein 0.0169 0.3902 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1122 0.1632

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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