Detailed information for compound 1353750

Basic information

Technical information
  • TDR Targets ID: 1353750
  • Name: ethyl 2-[1-[(3,4,5-trimethoxyphenyl)methyl]is oquinolin-2-ium-2-yl]acetate bromide
  • MW: 476.36 | Formula: C23H26BrNO5
  • H donors: 0 H acceptors: 1 LogP: 5.46 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C[n+]1ccc2c(c1Cc1cc(OC)c(c(c1)OC)OC)cccc2.[Br-]
  • InChi: 1S/C23H26NO5.BrH/c1-5-29-22(25)15-24-11-10-17-8-6-7-9-18(17)19(24)12-16-13-20(26-2)23(28-4)21(14-16)27-3;/h6-11,13-14H,5,12,15H2,1-4H3;1H/q+1;/p-1
  • InChiKey: HLPAQESTUNUIBI-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-[(3,4,5-trimethoxyphenyl)methyl]-2-isoquinolin-2-iumyl]acetic acid ethyl ester bromide
  • 2-[1-(3,4,5-trimethoxybenzyl)isoquinolin-2-ium-2-yl]acetic acid ethyl ester bromide
  • ethyl 2-[1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium-2-yl]ethanoate bromide
  • 2-(2-ethoxy-2-oxoethyl)-1-(3,4,5-trimethoxybenzyl)isoquinolinium
  • MLS001180468
  • SMR000477822

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 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) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
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 granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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 muscleblind protein 1 0.018 0.1516 0.1516
Loa Loa (eye worm) hypothetical protein 0.0762 1 1
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0166 0.1311 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0166 0.1311 0.5
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0166 0.1311 0.1311
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0166 0.1311 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Echinococcus granulosus muscleblind protein 0.018 0.1516 0.1516
Echinococcus multilocularis geminin 0.0205 0.1869 0.1869
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1869 0.1869
Giardia lamblia Thymus-specific serine protease precursor 0.0166 0.1311 0.5
Onchocerca volvulus 0.0182 0.1546 1
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1311 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0762 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1311 0.5
Brugia malayi Serine protease Z688.6 precursor 0.0166 0.1311 0.1311
Giardia lamblia Serine peptidase, putative 0.0166 0.1311 0.5
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.0166 0.1311 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Brugia malayi Muscleblind-like protein 0.018 0.1516 0.1516
Loa Loa (eye worm) hypothetical protein 0.0166 0.1311 0.1311
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0166 0.1311 0.1311
Loa Loa (eye worm) hypothetical protein 0.018 0.1516 0.1516
Echinococcus multilocularis muscleblind protein 0.018 0.1516 0.1516
Loa Loa (eye worm) hypothetical protein 0.018 0.1516 0.1516
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.0166 0.1311 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Brugia malayi hypothetical protein 0.0182 0.1546 0.1546
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Echinococcus granulosus geminin 0.0205 0.1869 0.1869
Toxoplasma gondii serine carboxypeptidase s28 protein 0.0166 0.1311 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0762 1 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0166 0.1311 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Loa Loa (eye worm) hypothetical protein 0.0762 1 1
Brugia malayi Serine protease Z688.6 precursor 0.0166 0.1311 0.1311
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0166 0.1311 0.5
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0166 0.1311 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.1546 0.1546
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0166 0.1311 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0166 0.1311 0.1311
Schistosoma mansoni hypothetical protein 0.0205 0.1869 0.1869
Loa Loa (eye worm) hypothetical protein 0.0762 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0762 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0166 0.1311 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 99 uM PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743] ChEMBL. No reference
EC50 (functional) > 99 uM PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743] ChEMBL. No reference
Potency (functional) 0.9285 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) 4.1475 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) 6.3096 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) 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) 10 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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