Detailed information for compound 1454572

Basic information

Technical information
  • TDR Targets ID: 1454572
  • Name: 1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4 -dihydroisoquinoline hydrochloride
  • MW: 347.836 | Formula: C19H22ClNO3
  • H donors: 0 H acceptors: 0 LogP: 3.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CCN=C2Cc1ccc(c(c1)OC)OC.Cl
  • InChi: 1S/C19H21NO3.ClH/c1-21-15-5-6-16-14(12-15)8-9-20-17(16)10-13-4-7-18(22-2)19(11-13)23-3;/h4-7,11-12H,8-10H2,1-3H3;1H
  • InChiKey: ALOAAQIBFZGSOS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-methoxy-1-veratryl-3,4-dihydroisoquinoline hydrochloride
  • 1-(3,4-dimethoxybenzyl)-6-methoxy-3,4-dihydroisoquinoline
  • MLS000698380
  • SMR000224794

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0693 0.0354
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1407 0.0915
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0563 0.0575
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0693 0.0141
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0621 0.0634
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1407 0.0915
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1407 0.2301
Entamoeba histolytica hypothetical protein 0.0043 0.0968 0.5
Echinococcus granulosus tar DNA binding protein 0.0131 0.4231 1
Loa Loa (eye worm) glutaminase 0.028 0.9789 1
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4231 0.3975
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0968 0.0439
Loa Loa (eye worm) hypothetical protein 0.005 0.1208 0.1234
Schistosoma mansoni glutaminase 0.028 0.9789 1
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4231 0.3975
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0643 0.0219
Entamoeba histolytica hypothetical protein 0.0043 0.0968 0.5
Brugia malayi intermediate filament protein 0.0033 0.0563 0.0575
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.4231 0.4322
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4231 0.3975
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0968 0.1104
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1407 0.1437
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0693 0.0141
Brugia malayi Pre-SET motif family protein 0.0036 0.0693 0.0708
Mycobacterium ulcerans glutaminase 0.028 0.9789 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0693 0.5
Loa Loa (eye worm) RNA binding protein 0.0131 0.4231 0.4322
Loa Loa (eye worm) glutaminase 2 0.028 0.9789 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0621 0.0634
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1407 0.0915
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4231 0.3975
Echinococcus multilocularis tar DNA binding protein 0.0131 0.4231 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8707 0.8895
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0693 0.0354
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1407 0.1437
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1407 0.2301
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1208 0.1234
Brugia malayi RNA binding protein 0.0131 0.4231 0.4322
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.4231 0.4322
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0693 0.0354
Loa Loa (eye worm) hypothetical protein 0.0033 0.0563 0.0575
Brugia malayi TAR-binding protein 0.0131 0.4231 0.4322
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1208 0.1234
Schistosoma mansoni hypothetical protein 0.0043 0.0968 0.0439
Schistosoma mansoni hypothetical protein 0.0034 0.0621 0.0062
Entamoeba histolytica hypothetical protein 0.0043 0.0968 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0693 0.0141
Loa Loa (eye worm) TAR-binding protein 0.0131 0.4231 0.4322
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0968 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0693 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0968 0.1104
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1208 0.1234
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4231 0.3975
Brugia malayi glutaminase DH11.1 0.028 0.9789 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0693 0.0708
Brugia malayi hypothetical protein 0.0043 0.0968 0.0989
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1407 0.2301
Loa Loa (eye worm) hypothetical protein 0.0032 0.0541 0.0552
Onchocerca volvulus 0.0036 0.0693 0.0137
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0563 0.0575
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0563 0.0575
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0693 0.0141
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1407 0.2301
Brugia malayi Pre-SET motif family protein 0.0251 0.8707 0.8895

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 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) 3.9811 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 8.1995 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) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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