Detailed information for compound 61685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.263 | Formula: C19H17Cl2N3O3
  • H donors: 4 H acceptors: 3 LogP: 3.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccc(cc1)N)CCc1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O
  • InChi: 1S/C19H17Cl2N3O3/c20-11-7-14(21)17-13(18(19(26)27)24-15(17)8-11)5-6-16(25)23-9-10-1-3-12(22)4-2-10/h1-4,7-8,24H,5-6,9,22H2,(H,23,25)(H,26,27)
  • InChiKey: XIEYXBCPGNJAGC-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate (NMDA) receptor subunit zeta 1   938 aa 822 aa 23.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0035 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0127 1 1
Toxoplasma gondii kringle domain-containing protein 0.0035 0 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0035 0 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0109 0.8007 1
Echinococcus granulosus nmda type glutamate receptor 0.01 0.7036 0.7036
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.7036 0.7036
Brugia malayi Protein kinase domain containing protein 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0035 0 0.5
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.6537 0.6537
Brugia malayi Kringle domain containing protein 0.0035 0 0.5
Leishmania major hypothetical protein, conserved 0.0035 0 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.6537 0.6537

Activities

Activity type Activity value Assay description Source Reference
Animals protected (functional) = 1 In vivo activity in DBA/2 Mouse audiogenic seizure model was determined by testing number of animals protected after a dose of 100 mg/Kg i.p.; Number of animals tested 8 mice ChEMBL. No reference
Animals protected (functional) = 1 In vivo activity in DBA/2 Mouse audiogenic seizure model was determined by testing number of animals protected after a dose of 100 mg/Kg i.p.; Number of animals tested 8 mice ChEMBL. No reference
IC50 (binding) = 0.027 uM Inhibition of [3H]-L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes ChEMBL. No reference
IC50 (binding) = 0.027 uM Inhibition of [3H]-L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes 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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