Detailed information for compound 993948

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.904 | Formula: C18H23ClN2O4S
  • H donors: 3 H acceptors: 3 LogP: 2.4 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H](COc1ccc(cc1)NS(=O)(=O)C)CNCCc1cccc(c1)Cl
  • InChi: 1S/C18H23ClN2O4S/c1-26(23,24)21-16-5-7-18(8-6-16)25-13-17(22)12-20-10-9-14-3-2-4-15(19)11-14/h2-8,11,17,20-22H,9-10,12-13H2,1H3/t17-/m0/s1
  • InChiKey: ISRFSXSQTMAGNG-KRWDZBQOSA-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 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
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 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
Echinococcus multilocularis 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
Echinococcus multilocularis 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 granulosus nmda type glutamate receptor 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
Loa Loa (eye worm) hypothetical protein 0.0031 0.0776 0.9606
Echinococcus multilocularis geminin 0.0198 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0281 0.5
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0808 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0.034 1
Onchocerca volvulus 0.0031 0.0808 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0127 0.6106 0.5993
Schistosoma mansoni lamin 0.0031 0.0808 0.0542
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0.034 1
Chlamydia trachomatis glutamine binding protein 0.0023 0.034 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.4338 0.4174
Schistosoma mansoni hypothetical protein 0.0198 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0281 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0023 0.034 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0836 0.0571
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.4592 0.4436
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0281 0.3482
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0281 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0109 0.5088 0.4946
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0281 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0127 0.6106 0.5993
Toxoplasma gondii exonuclease III APE 0.0022 0.0281 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0281 0.3482
Echinococcus granulosus lamin 0.0031 0.0808 0.0542
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0281 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0808 1
Schistosoma mansoni lamin 0.0031 0.0808 0.0542
Onchocerca volvulus 0.0031 0.0808 0.5
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.4338 0.4174
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0281 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0281 0.5
Echinococcus multilocularis lamin dm0 0.0031 0.0808 0.0542
Echinococcus multilocularis musashi 0.0031 0.0808 0.0542
Echinococcus granulosus lamin dm0 0.0031 0.0808 0.0542
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0.034 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0281 0.5
Echinococcus granulosus intermediate filament protein 0.0031 0.0808 0.0542
Echinococcus multilocularis lamin 0.0031 0.0808 0.0542
Schistosoma mansoni intermediate filament proteins 0.0031 0.0808 0.0542
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0281 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0808 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0281 0.5
Echinococcus granulosus nmda type glutamate receptor 0.01 0.4592 0.4436
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0281 0.5
Schistosoma mansoni hypothetical protein 0.0198 1 1
Brugia malayi intermediate filament protein 0.0031 0.0808 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0808 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0023 0.034 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.628 uM Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method ChEMBL. 18800760

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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