Detailed information for compound 51413

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 237.19 | Formula: C8H16NO5P
  • H donors: 4 H acceptors: 5 LogP: -3.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@H]1NCCC[C@H]1CCP(=O)(O)O
  • InChi: 1S/C8H16NO5P/c10-8(11)7-6(2-1-4-9-7)3-5-15(12,13)14/h6-7,9H,1-5H2,(H,10,11)(H2,12,13,14)/t6-,7-/m0/s1
  • InChiKey: BXHSRBVKVNKLFZ-BQBZGAKWSA-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
Rattus norvegicus Glutamate NMDA receptor 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0645 0.0645
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0222 0.0222
Schistosoma mansoni loxhd1 0.002 0.0645 0.0646
Loa Loa (eye worm) hypothetical protein 0.002 0.0645 1
Onchocerca volvulus 0.002 0.0645 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0222 0.0222
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.0645 0.0645
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.0645 0.0646
Echinococcus granulosus ankyrin repeat protein 0.0161 0.9984 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0.0847 0.5
Echinococcus granulosus RUN 0.002 0.0645 0.0646
Onchocerca volvulus 0.002 0.0645 1
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.1442 0.1442
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0645 0.0646
Echinococcus granulosus glutamate receptor 2 0.0014 0.0222 0.0222
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.3025 0.303
Schistosoma mansoni polycystin 1-related 0.002 0.0645 0.0646
Brugia malayi Doublecortin family protein 0.002 0.0645 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0645 1
Loa Loa (eye worm) doublecortin family protein 0.002 0.0645 1
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0161 0.9984 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0023 0.0847 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0161 0.9984 1
Chlamydia trachomatis glutamine binding protein 0.0023 0.0847 0.5
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0645 0.0645
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0014 0.0222 0.0222
Schistosoma mansoni lipoxygenase 0.002 0.0645 0.0646
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0222 0.0222
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0023 0.0847 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0014 0.0222 0.0222
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.1442 0.1442
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0014 0.0222 0.0222
Echinococcus multilocularis glutamate receptor 2 0.0014 0.0222 0.0222
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0222 0.0222
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.3025 0.3025
Plasmodium falciparum LCCL domain-containing protein 0.002 0.0645 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0.0847 0.5
Brugia malayi hypothetical protein 0.002 0.0645 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0222 0.0222
Schistosoma mansoni rab6-interacting 0.002 0.0645 0.0646
Schistosoma mansoni hypothetical protein 0.002 0.0645 0.0646
Schistosoma mansoni rab6-interacting 0.002 0.0645 0.0646
Brugia malayi hypothetical protein 0.002 0.0645 1
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0645 0.0646
Echinococcus multilocularis ankyrin repeat protein 0.0161 0.9984 0.9984
Schistosoma mansoni lipoxygenase 0.0056 0.3025 0.303
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0.0645 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.1442 0.1444
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0222 0.0222
Echinococcus multilocularis RUN 0.002 0.0645 0.0645
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0.0847 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1000 nM Compound was evaluated for the inhibition of the binding of [3H]-CPP against NMDA receptor in mice ChEMBL. 2539478
Ki (binding) > 1 uM Displacement of [3H]-CPP or [3H]-CGS- 19755 from rat N-methyl-D-aspartate glutamate receptor ChEMBL. 1533680
Ki (binding) > 1 uM Displacement of [3H]-CPP or [3H]-CGS- 19755 from rat N-methyl-D-aspartate glutamate receptor ChEMBL. 1533680
MED (functional) = 160 mg kg-1 Ability to protect against NMDA-induced lethality in mice after intraperitoneal administration ChEMBL. 2539478
MED (functional) = 160 mg kg-1 Ability to protect against NMDA-induced lethality in mice after intraperitoneal administration ChEMBL. 2539478

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

2 literature references were collected for this gene.

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