Detailed information for compound 1529340

Basic information

Technical information
  • TDR Targets ID: 1529340
  • Name: 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide
  • MW: 369.083 | Formula: C16H12BrCl2N
  • H donors: 0 H acceptors: 0 LogP: 6.14 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1C[n+]1cccc2c1cccc2)Cl.[Br-]
  • InChi: 1S/C16H12Cl2N.BrH/c17-14-7-3-8-15(18)13(14)11-19-10-4-6-12-5-1-2-9-16(12)19;/h1-10H,11H2;1H/q+1;/p-1
  • InChiKey: LFQOORSSBBYFQH-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2,6-dichlorobenzyl)quinolin-1-ium bromide
  • SMR000475729
  • 1-(2,6-dichlorobenzyl)quinolinium
  • MLS001180460

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni microtubule-associated protein tau 0.0673 0.6326 0.6326
Brugia malayi hexokinase type II 0.033 0.2898 0.2898
Echinococcus granulosus hexokinase 0.1039 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1395 0.1395
Trypanosoma brucei hexokinase, putative 0.1039 1 0.5
Echinococcus multilocularis hexokinase 0.1039 1 1
Trypanosoma cruzi hexokinase, putative 0.1039 1 0.5
Entamoeba histolytica hexokinase 1 0.1039 1 1
Trypanosoma brucei hexokinase 0.1039 1 0.5
Onchocerca volvulus 0.1039 1 1
Echinococcus multilocularis hexokinase 0.1039 1 1
Brugia malayi Hexokinase family protein 0.1039 1 1
Brugia malayi Hexokinase family protein 0.0652 0.612 0.612
Echinococcus granulosus muscleblind protein 0.018 0.1395 0.1375
Schistosoma mansoni hypothetical protein 0.0205 0.1638 0.1638
Treponema pallidum hexokinase (hxk) 0.1039 1 0.5
Brugia malayi Hexokinase family protein 0.0322 0.281 0.281
Loa Loa (eye worm) hypothetical protein 0.018 0.1395 0.1395
Schistosoma mansoni hexokinase 0.1039 1 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.1395 0.1375
Echinococcus multilocularis microtubule associated protein 2 0.0673 0.6326 0.6317
Leishmania major hexokinase, putative 0.1039 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0191 0.0191
Echinococcus multilocularis muscleblind protein 0.018 0.1395 0.1375
Trypanosoma cruzi hexokinase, putative 0.1039 1 0.5
Trypanosoma brucei hexokinase 0.1039 1 0.5
Plasmodium vivax hexokinase, putative 0.1039 1 0.5
Echinococcus granulosus geminin 0.0205 0.1638 0.1618
Loa Loa (eye worm) hexokinase 0.1039 1 1
Echinococcus granulosus hexokinase 0.1039 1 1
Brugia malayi hypothetical protein 0.0043 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.033 0.2898 0.2898
Loa Loa (eye worm) hexokinase 0.0322 0.281 0.281
Plasmodium falciparum hexokinase 0.1039 1 0.5
Echinococcus multilocularis hexokinase type 2 0.1039 1 1
Leishmania major hexokinase, putative 0.1039 1 0.5
Loa Loa (eye worm) hypothetical protein 0.033 0.2898 0.2898
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9397 0.9396
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0191 0.0191
Loa Loa (eye worm) hypothetical protein 0.006 0.0191 0.0191
Echinococcus granulosus hexokinase type 2 0.1039 1 1
Loa Loa (eye worm) hexokinase type II 0.1039 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.0023 0.0023
Entamoeba histolytica hexokinase 2 0.1039 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0709 0.669 0.669
Echinococcus multilocularis hexokinase 0.1039 1 1
Loa Loa (eye worm) hexokinase 0.1039 1 1
Brugia malayi Muscleblind-like protein 0.018 0.1395 0.1395
Echinococcus multilocularis geminin 0.0205 0.1638 0.1618
Echinococcus granulosus hexokinase 0.1039 1 1
Onchocerca volvulus 0.1039 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1638 0.1638
Onchocerca volvulus 0.1039 1 1
Toxoplasma gondii hexokinase 0.1039 1 0.5
Loa Loa (eye worm) hexokinase 0.0652 0.612 0.612
Echinococcus granulosus microtubule associated protein 2 0.0673 0.6326 0.6317
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0191 0.0191

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1095 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) 4.6109 uM PubChem BioAssay. Nrf2 qHTS screen for inhibitors: Nrf2 A549 ARE-Fluc Confirmation Assay for Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 14.581 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (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) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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