Detailed information for compound 151052

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.923 | Formula: C27H22ClN
  • H donors: 0 H acceptors: 0 LogP: 6.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)C1(CC2c3c(C1c1[n+]2cccc1)cccc3)c1ccccc1.[Cl-]
  • InChi: 1S/C27H22N.ClH/c1-3-11-20(12-4-1)27(21-13-5-2-6-14-21)19-25-22-15-7-8-16-23(22)26(27)24-17-9-10-18-28(24)25;/h1-18,25-26H,19H2;1H/q+1;/p-1
  • InChiKey: YTJOICJXQOXICK-UHFFFAOYSA-M  


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
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0288 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.0099 1
Schistosoma mansoni importin beta-1 0.0028 0.0288 0.0288
Entamoeba histolytica glycogen phosphorylase, putative 0.0049 0.1032 0.3054
Echinococcus multilocularis Glycosyl transferase, family 35 0.0113 0.3327 0.3327
Plasmodium falciparum importin beta, putative 0.0028 0.0288 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0023 0.0023
Echinococcus granulosus glycogen phosphorylase 0.0113 0.3327 0.3327
Echinococcus granulosus glycogen phosphorylase 0.0113 0.3327 0.3327
Trichomonas vaginalis glycogen phosphorylase, putative 0.0113 0.3327 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0113 0.3327 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.03 1 1
Giardia lamblia Glycogen phosphorylase 0.0113 0.3327 1
Entamoeba histolytica hypothetical protein 0.0023 0.0099 0.0228
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0288 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0113 0.3327 1
Schistosoma mansoni hypothetical protein 0.03 1 1
Brugia malayi RNA, U transporter 1 0.008 0.2139 0.643
Entamoeba histolytica glycogen phosphorylase, putative 0.0049 0.1032 0.3054
Schistosoma mansoni glycogen phosphorylase 0.0113 0.3327 0.3327
Echinococcus multilocularis snurportin 1 0.03 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0426 0.0426
Schistosoma mansoni ran 0.0021 0.0023 0.0023
Loa Loa (eye worm) glycogen phosphorylase 0.0113 0.3327 0.3327
Echinococcus granulosus importin subunit beta 1 0.0028 0.0288 0.0288
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0049 0.1032 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0049 0.1032 1
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0426 0.0426
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0099 0.0228
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0099 0.0228
Entamoeba histolytica glycogen phosphorylase, putative 0.0113 0.3327 1
Plasmodium vivax importin-beta 2, putative 0.0028 0.0288 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0288 1
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0426 0.0426
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0023 0.0023
Echinococcus multilocularis glycogen phosphorylase 0.0113 0.3327 0.3327
Brugia malayi Importin beta-1 subunit 0.0028 0.0288 0.0867
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0288 0.0288
Echinococcus granulosus Glycosyl transferase family 35 0.0113 0.3327 0.3327
Loa Loa (eye worm) hypothetical protein 0.0028 0.0288 0.0288
Onchocerca volvulus Glycogen phosphorylase homolog 0.0113 0.3327 1
Entamoeba histolytica glycogenphosphorylase, putative 0.0049 0.1032 0.3054
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0099 0.0228
Chlamydia trachomatis glycogen phosphorylase 0.0113 0.3327 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0023 0.007
Schistosoma mansoni glycogen phosphorylase 0.0113 0.3327 0.3327
Schistosoma mansoni glycogen phosphorylase 0.0049 0.1032 0.1032
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0099 1
Echinococcus multilocularis glycogen phosphorylase 0.0113 0.3327 0.3327
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0.0106 0.5
Schistosoma mansoni ran 0.0021 0.0023 0.0023
Brugia malayi carbohydrate phosphorylase 0.0113 0.3327 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0.0106 0.5
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0023 0.0023

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 197 nM Inhibitory concentration of the compound against NMDA-induced cell death in cultured mouse cortical neurons ChEMBL. 7837234
IC50 (functional) = 197 nM Inhibitory concentration of the compound against NMDA-induced cell death in cultured mouse cortical neurons ChEMBL. 7837234
Ki (binding) = 8.2 nM Binding affinity at TCP site of NMDA receptor was determined in rat brain homogenate by [3H]-TCP displacement. ChEMBL. 7837234
Ki (binding) = 8.2 nM Binding affinity at TCP site of NMDA receptor was determined in rat brain homogenate by [3H]-TCP displacement. ChEMBL. 7837234
Ki (binding) = 8.2 nM Affinity against 3[H]TCP binding to N-methyl-D-aspartate glutamate receptor in rat brain membranes ChEMBL. 7658445

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 7837234

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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