Detailed information for compound 989714

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.895 | Formula: C18H22ClFN2O4S
  • H donors: 3 H acceptors: 3 LogP: 2.5 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H](COc1ccc(cc1)NS(=O)(=O)C)CNCCc1ccc(c(c1)F)Cl
  • InChi: 1S/C18H22ClFN2O4S/c1-27(24,25)22-14-3-5-16(6-4-14)26-12-15(23)11-21-9-8-13-2-7-17(19)18(20)10-13/h2-7,10,15,21-23H,8-9,11-12H2,1H3/t15-/m0/s1
  • InChiKey: HTPCWPVYNDSILH-HNNXBMFYSA-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; Grin1/Grin2b References
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 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
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus nmda type glutamate receptor 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 multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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

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 %
Schistosoma mansoni glutamate receptor NMDA Glutamate NMDA receptor; Grin1/Grin2b   938 aa 933 aa 39.1 %
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
Brugia malayi Glutamate receptor 2 precursor 0.0018 0.0122 0.0613
Echinococcus granulosus glutamate receptor 2 0.0027 0.0765 0.0651
Schistosoma mansoni ap endonuclease 0.0019 0.0212 0.0124
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0027 0.0765 0.0651
Chlamydia trachomatis glutamine binding protein 0.0046 0.2083 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0046 0.2083 1
Echinococcus multilocularis glutamate receptor 2 0.0027 0.0765 0.0651
Loa Loa (eye worm) glutamate receptor 1 0.0018 0.0122 0.0613
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0027 0.0765 0.0651
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0212 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1983 0.1884
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0027 0.0765 0.0651
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0064 0.3338 0.3256
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1983 0.1884
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0046 0.2083 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0738 0.3723
Toxoplasma gondii exonuclease III APE 0.0019 0.0212 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0027 0.0765 0.0651
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0212 0.1071
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1778 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0212 0.0092
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0212 1
Echinococcus granulosus nmda type glutamate receptor 0.0104 0.6172 0.6125
Brugia malayi Glutamate receptor 1 precursor 0.0018 0.0122 0.0613
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0027 0.0765 0.0651
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0212 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0212 0.1019
Loa Loa (eye worm) hypothetical protein 0.0039 0.1571 0.7925
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0027 0.0765 0.0651
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0212 0.1071
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1778 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.0738 0.3723
Echinococcus multilocularis nmda type glutamate receptor 0.0159 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0212 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0027 0.0765 0.0651
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0212 0.0092
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0046 0.2083 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0212 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1983 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0212 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0212 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0212 0.5
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.5529 0.5474
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1983 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0212 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0027 0.0765 0.0651
Schistosoma mansoni ap endonuclease 0.0019 0.0212 0.0124
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0046 0.2083 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0046 0.2083 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2269 0.294
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2269 0.294
Loa Loa (eye worm) glutamate receptor 2 0.0018 0.0122 0.0613
Schistosoma mansoni glutamate receptor NMDA 0.0122 0.7427 1
Echinococcus multilocularis nmda type glutamate receptor 0.0104 0.6172 0.6125
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.5529 0.5474

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.068 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
IC50 (binding) = 1.91 uM Displacement of [3H]astemizole from human ERG expressed in HEK293 cells 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

1 literature reference was collected for this gene.

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