Detailed information for compound 257791

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.535 | Formula: C22H27N3S
  • H donors: 1 H acceptors: 1 LogP: 5.43 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CC1CCN(CC1)CCCSc1nc2c([nH]1)cccc2
  • InChi: 1S/C22H27N3S/c1-2-7-18(8-3-1)17-19-11-14-25(15-12-19)13-6-16-26-22-23-20-9-4-5-10-21(20)24-22/h1-5,7-10,19H,6,11-17H2,(H,23,24)
  • InChiKey: WWSLKCMTKLTICP-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
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290

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
Schistosoma mansoni adenosine deaminase 0.0083 0.5292 0.5292
Echinococcus granulosus glutamate NMDA receptor subunit 0.0091 0.6068 0.6068
Schistosoma mansoni adenosylhomocysteinase 0.0131 1 1
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0131 1 1
Echinococcus granulosus adenosine deaminase 0.0083 0.5292 0.5292
Trichomonas vaginalis adenosine deaminase, putative 0.0083 0.5292 0.4647
Schistosoma mansoni adenosylhomocysteinase 0.0081 0.5114 0.5114
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0131 1 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0083 0.5292 0.4647
Leishmania major S-adenosylhomocysteine hydrolase 0.0131 1 1
Entamoeba histolytica adenosylhomocysteinase, putative 0.0131 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.5292 0.3595
Treponema pallidum adenosine deaminase 0.0083 0.5292 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.0083 0.5292 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0131 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0131 1 0.5
Schistosoma mansoni adenosine deaminase-related 0.0083 0.5292 0.5292
Schistosoma mansoni adenosylhomocysteinase 0.0081 0.5114 0.5114
Schistosoma mansoni glutamate receptor NMDA 0.0091 0.6068 0.6068
Echinococcus multilocularis adenosylhomocysteinase 0.0131 1 1
Plasmodium falciparum adenosylhomocysteinase 0.0131 1 1
Echinococcus granulosus adenosylhomocysteinase 0.0131 1 1
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0131 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0131 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0081 0.5114 0.5114
Echinococcus multilocularis adenosine deaminase 0.0083 0.5292 0.5292
Loa Loa (eye worm) adenosylhomocysteinase 0.0131 1 1
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0131 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0131 1 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0081 0.5114 0.5114
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0131 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0091 0.6068 0.6068
Toxoplasma gondii adenosylhomocysteinase, putative 0.0131 1 1
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0131 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1 uM Antagonistic activity against NR1A/2B receptor in frog oocytes ChEMBL. 10741546
IC50 (functional) = 1 uM Antagonistic activity against NR1A/2B receptor in frog oocytes ChEMBL. 10741546
IC50 (functional) = 51 uM Antagonistic activity against NR1A/2C receptor in frog oocytes ChEMBL. 10741546
IC50 (functional) = 51 uM Antagonistic activity against NR1A/2C receptor in frog oocytes ChEMBL. 10741546
IC50 (functional) = 64 uM Antagonistic activity against NR1A/2A receptors in frog oocytes ChEMBL. 10741546
IC50 (functional) = 64 uM Antagonistic activity against NR1A/2A receptors in frog oocytes ChEMBL. 10741546

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.