Detailed information for compound 1913771

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.143 | Formula: C12H5Cl2NO4T4
  • H donors: 3 H acceptors: 4 LogP: 2.92 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(C(c1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O)([3H])[3H])([3H])[3H]
  • InChi: 1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)/i1T2,2T2
  • InChiKey: KNBSYZNKEAWABY-WQUPFYEISA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens G protein-coupled receptor 17 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus peptide allatostatin:somatostatin G protein-coupled receptor 17 367 aa 306 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0378 0.6093 1
Plasmodium vivax ataxin-2 like protein, putative 0.0092 0.0623 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 0.6093 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0096 0.0698 0.0081
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0582 1 1
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0378 0.6093 1
Brugia malayi hypothetical protein 0.0092 0.0623 0.1023
Loa Loa (eye worm) MH2 domain-containing protein 0.0212 0.2913 0.4186
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0378 0.6093 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0541 0.9216 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0378 0.6093 0.7388
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.1553 0.1699
Toxoplasma gondii fructose-bisphospatase II 0.0378 0.6093 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.1553 0.1699
Plasmodium falciparum ataxin-2 like protein, putative 0.0092 0.0623 0.5
Toxoplasma gondii fructose-bisphospatase I 0.0141 0.1553 0.1699
Plasmodium falciparum ataxin-2 like protein, putative 0.0092 0.0623 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0069 0.0183 0.5
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0141 0.1553 0.1699
Schistosoma mansoni hypothetical protein 0.0159 0.191 0.1707
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.0686 0.0059
Schistosoma mansoni memapsin-2 (A01 family) 0.0479 0.8015 1
Loa Loa (eye worm) transcription factor SMAD2 0.0212 0.2913 0.4186
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 0.6093 1
Echinococcus granulosus geminin 0.0159 0.191 0.231
Leishmania major 0.0378 0.6093 1
Echinococcus multilocularis nmda type glutamate receptor 0.0191 0.2519 0.3429
Echinococcus granulosus nmda type glutamate receptor 0.0191 0.2519 0.3429
Echinococcus multilocularis nmda type glutamate receptor 0.0109 0.095 0.0544
Brugia malayi MH2 domain containing protein 0.0212 0.2913 0.4781
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0141 0.1553 0.1699
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.0686 0.0059
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0378 0.6093 1
Echinococcus multilocularis geminin 0.0159 0.191 0.231
Chlamydia trachomatis glutamine binding protein 0.0069 0.0183 0.5
Brugia malayi fructose-1,6-bisphosphatase 0.0378 0.6093 1
Echinococcus granulosus nmda type glutamate receptor 0.0109 0.095 0.0544
Schistosoma mansoni glutamate receptor NMDA 0.0136 0.1464 0.1101
Schistosoma mansoni hypothetical protein 0.0159 0.191 0.1707
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0069 0.0183 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0069 0.0183 0.5

Activities

Activity type Activity value Assay description Source Reference
Bmax (binding) = 56.6 pmol Binding affinity to human GPR17 expressed in CHO-K1 cell membranes assessed per mg protein after 60 mins by saturation curve study ChEMBL. 24900835
Kd (binding) = 1256 nM Binding affinity to human GPR17 expressed in CHO-K1 cell membranes after 60 mins by saturation curve study ChEMBL. 24900835

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

1 literature reference was collected for this gene.

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