Detailed information for compound 604531

Basic information

Technical information
  • TDR Targets ID: 604531
  • Name: 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-i um bromide
  • MW: 369.083 | Formula: C16H12BrCl2N
  • H donors: 0 H acceptors: 0 LogP: 6.05 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1C[n+]1ccc2c(c1)cccc2)Cl.[Br-]
  • InChi: 1S/C16H12Cl2N.BrH/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19;/h1-10H,11H2;1H/q+1;/p-1
  • InChiKey: XAOGKZGCLNUKPC-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2,6-dichlorobenzyl)isoquinolin-2-ium bromide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 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) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein 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
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
Entamoeba histolytica hexokinase 2 0.1039 1 1
Brugia malayi hypothetical protein 0.0043 0.0023 0.0023
Brugia malayi hexokinase type II 0.033 0.2898 0.2898
Echinococcus granulosus geminin 0.0205 0.1638 0.1618
Loa Loa (eye worm) hypothetical protein 0.018 0.1395 0.1395
Trypanosoma cruzi hexokinase, putative 0.1039 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1638 0.1638
Plasmodium vivax hexokinase, putative 0.1039 1 0.5
Treponema pallidum hexokinase (hxk) 0.1039 1 0.5
Loa Loa (eye worm) hexokinase 0.1039 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0673 0.6326 0.6317
Loa Loa (eye worm) hexokinase 0.0652 0.612 0.612
Loa Loa (eye worm) hypothetical protein 0.033 0.2898 0.2898
Entamoeba histolytica hexokinase 1 0.1039 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1638 0.1638
Echinococcus multilocularis muscleblind protein 1 0.018 0.1395 0.1375
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.033 0.2898 0.2898
Schistosoma mansoni microtubule-associated protein tau 0.0673 0.6326 0.6326
Echinococcus multilocularis hexokinase 0.1039 1 1
Brugia malayi Hexokinase family protein 0.1039 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0191 0.0191
Echinococcus multilocularis hexokinase 0.1039 1 1
Echinococcus granulosus hexokinase 0.1039 1 1
Echinococcus granulosus hexokinase type 2 0.1039 1 1
Echinococcus multilocularis hexokinase type 2 0.1039 1 1
Loa Loa (eye worm) hexokinase type II 0.1039 1 1
Loa Loa (eye worm) hypothetical protein 0.0709 0.669 0.669
Plasmodium falciparum hexokinase 0.1039 1 0.5
Loa Loa (eye worm) hexokinase 0.1039 1 1
Leishmania major hexokinase, putative 0.1039 1 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9397 0.9396
Loa Loa (eye worm) hypothetical protein 0.018 0.1395 0.1395
Echinococcus multilocularis hexokinase 0.1039 1 1
Onchocerca volvulus 0.1039 1 1
Brugia malayi Muscleblind-like protein 0.018 0.1395 0.1395
Brugia malayi Hexokinase family protein 0.0652 0.612 0.612
Leishmania major hexokinase, putative 0.1039 1 0.5
Echinococcus granulosus hexokinase 0.1039 1 1
Loa Loa (eye worm) hexokinase 0.0322 0.281 0.281
Trypanosoma brucei hexokinase, putative 0.1039 1 0.5
Trypanosoma brucei hexokinase 0.1039 1 0.5
Echinococcus multilocularis geminin 0.0205 0.1638 0.1618
Onchocerca volvulus 0.1039 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0191 0.0191
Echinococcus granulosus muscleblind protein 0.018 0.1395 0.1375
Schistosoma mansoni hexokinase 0.1039 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0191 0.0191
Echinococcus granulosus microtubule associated protein 2 0.0673 0.6326 0.6317
Toxoplasma gondii hexokinase 0.1039 1 0.5
Trypanosoma brucei hexokinase 0.1039 1 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0023 0.0023
Brugia malayi Hexokinase family protein 0.0322 0.281 0.281
Trypanosoma cruzi hexokinase, putative 0.1039 1 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.1395 0.1375
Echinococcus granulosus hexokinase 0.1039 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0191 0.0191
Onchocerca volvulus 0.1039 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.867 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.867 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 1.889 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.889 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.07692 IFI promiscuity index Novartis-GNF Malaria Box. No reference
Potency (functional) 2.0787 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) 6.5104 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) 6.5131 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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