Detailed information for compound 457582

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.536 | Formula: C22H28N2S
  • H donors: 0 H acceptors: 0 LogP: 6.09 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccccc1/N=C/1\SCC(CN1Cc1ccccc1)(C)C)C
  • InChi: 1S/C22H28N2S/c1-17(2)19-12-8-9-13-20(19)23-21-24(15-22(3,4)16-25-21)14-18-10-6-5-7-11-18/h5-13,17H,14-16H2,1-4H3/b23-21-
  • InChiKey: QQUDKOIPKYJNLT-LNVKXUELSA-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 cannabinoid receptor 2 (macrophage) 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
Plasmodium vivax serine/threonine protein kinase, putative 0.0136 1 1
Brugia malayi plexin A 0.0087 0.5852 1
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 0.0136 1 1
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0136 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0051 0.2847 0.3618
Entamoeba histolytica protein kinase domain containing protein 0.0051 0.2847 1
Loa Loa (eye worm) plexin A 0.0087 0.5852 1
Brugia malayi Plexin repeat family protein 0.0073 0.4726 0.7608
Schistosoma mansoni plexin 0.0073 0.4726 1
Brugia malayi intracellular kinase 0.0051 0.2847 0.3618
Echinococcus granulosus plexin a4 0.0087 0.5852 1
Plasmodium falciparum glycogen synthase kinase 3 0.0051 0.2847 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0136 1 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0051 0.2847 0.5
Trichomonas vaginalis AGC family protein kinase 0.0136 1 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0051 0.2847 0.3618
Giardia lamblia Kinase, CMGC GSK 0.0051 0.2847 0.5
Giardia lamblia Kinase, CMGC GSK 0.0051 0.2847 0.5
Trichomonas vaginalis STE family protein kinase 0.0136 1 1
Entamoeba histolytica protein kinase, putative 0.0051 0.2847 1
Entamoeba histolytica protein kinase domain containing protein 0.0051 0.2847 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0051 0.2847 0.3618
Echinococcus multilocularis protein kinase shaggy 0.0051 0.2847 0.3618
Echinococcus granulosus protein kinase shaggy 0.0051 0.2847 0.3618
Echinococcus multilocularis plexin a4 0.0087 0.5852 1
Onchocerca volvulus 0.0051 0.2847 0.4755
Onchocerca volvulus 0.0073 0.4726 1
Schistosoma mansoni plexin 0.0043 0.2155 0.2822
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0051 0.2847 0.3618
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0135 0.9909 0.9872
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0051 0.2847 0.4755
Loa Loa (eye worm) hypothetical protein 0.0043 0.2155 0.2147
Schistosoma mansoni hypothetical protein 0.0043 0.2155 0.2822
Loa Loa (eye worm) hypothetical protein 0.0073 0.4726 0.7608

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1360 nM Displacement of [3H]CP55940 from human CB2 receptor ChEMBL. 17521907
Ki (binding) = 1360 nM Displacement of [3H]CP55940 from human CB2 receptor ChEMBL. 17521907

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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