Detailed information for compound 1228851

Basic information

Technical information
  • TDR Targets ID: 1228851
  • Name: 2-(5,7-dichloro-2-methylquinolin-1-ium-8-yl)o xyacetate
  • MW: 286.111 | Formula: C12H9Cl2NO3
  • H donors: 1 H acceptors: 3 LogP: 3.41 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)COc1c(Cl)cc(c2c1nc(C)cc2)Cl
  • InChi: 1S/C12H9Cl2NO3/c1-6-2-3-7-8(13)4-9(14)12(11(7)15-6)18-5-10(16)17/h2-4H,5H2,1H3,(H,16,17)
  • InChiKey: UBPPSOBNDLDLMY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(5,7-dichloro-2-methyl-quinolin-1-ium-8-yl)oxyacetate
  • 2-[(5,7-dichloro-2-methyl-8-quinolin-1-iumyl)oxy]acetate
  • 2-(5,7-dichloro-2-methyl-quinolin-1-ium-8-yl)oxyethanoate
  • 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetic acid
  • 2-[(5,7-dichloro-2-methyl-8-quinolyl)oxy]acetic acid
  • 2-(5,7-dichloro-2-methyl-quinolin-8-yl)oxyethanoic acid
  • T0519-7941
  • SMR000372385
  • MLS000774631

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens ataxin 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 japonicum TAR DNA-binding protein 43, putative 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
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni tar DNA-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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi 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 tar DNA binding protein 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_132837 All targets in OG5_132837
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Cytochrome P450 family protein 0.0013 0.0099 0.0099
Schistosoma mansoni hypothetical protein 0.0014 0.0136 0.0475
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0864 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.5961 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.5961 0.5961
Brugia malayi TAR-binding protein 0.0076 0.2862 0.2862
Onchocerca volvulus Huntingtin homolog 0.0148 0.5961 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2862 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0241 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.2862 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0099 0.0099
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0864 0.5
Brugia malayi RNA binding protein 0.0076 0.2862 0.2862
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2862 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0136 0.0475
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2862 1
Brugia malayi Cytochrome P450 family protein 0.0013 0.0099 0.0099
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0013 0.0099 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2862 0.2862
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2862 0.2862
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0864 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.2862 0.2862
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2862 1
Loa Loa (eye worm) CYP4Cod1 0.0013 0.0099 0.0099
Leishmania major hypothetical protein, conserved 0.003 0.0864 1
Brugia malayi hypothetical protein 0.003 0.0864 0.0864
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2862 0.2862
Loa Loa (eye worm) hypothetical protein 0.0148 0.5961 0.5961
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0864 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0136 0.0475
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0864 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2862 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0864 0.0864
Brugia malayi hypothetical protein 0.002 0.0396 0.0396
Brugia malayi hypothetical protein 0.0148 0.5961 0.5961
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0864 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0099 0.0099
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0864 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2862 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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 Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 50.1187 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) 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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