Detailed information for compound 223819

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.521 | Formula: C15H24N6S2
  • H donors: 3 H acceptors: 2 LogP: 1.44 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: S/C(=N\CCSCc1nc[nH]c1C)/NCCCCc1nc[nH]c1
  • InChi: 1S/C15H24N6S2/c1-12-14(21-11-19-12)9-23-7-6-18-15(22)17-5-3-2-4-13-8-16-10-20-13/h8,10-11H,2-7,9H2,1H3,(H,16,20)(H,19,21)(H2,17,18,22)
  • InChiKey: SPIBKTOZEUSLDB-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.0195 1 1
Brugia malayi intermediate filament protein 0.0026 0.0767 0.0671
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.6016 0.6005
Schistosoma mansoni thyroid hormone receptor 0.0132 0.6552 0.6266
Loa Loa (eye worm) acyltransferase 0.0195 1 1
Echinococcus multilocularis homeobox 0.0187 0.9562 0.9561
Entamoeba histolytica hypothetical protein 0.0035 0.1245 0.5
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0195 1 1
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0195 1 1
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0195 1 0.5
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0767 0.0767
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1245 0.0518
Toxoplasma gondii acyltransferase domain-containing protein 0.0195 1 0.5
Echinococcus granulosus lamin 0.0026 0.0767 0.0742
Schistosoma mansoni hypothetical protein 0.0122 0.6016 0.5685
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0195 1 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0102 0.0102
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0195 1 1
Onchocerca volvulus 0.0026 0.0767 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1245 0.1222
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0195 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.6016 0.6005
Entamoeba histolytica hypothetical protein 0.0035 0.1245 0.5
Echinococcus granulosus lamin dm0 0.0026 0.0767 0.0742
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0195 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0026 0.0026
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0195 1 0.5
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0195 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0767 0.0767
Echinococcus multilocularis thyroid hormone receptor alpha 0.0132 0.6552 0.6543
Schistosoma mansoni hypothetical protein 0.0035 0.1245 0.0518
Echinococcus multilocularis lamin 0.0026 0.0767 0.0742
Brugia malayi hypothetical protein 0.0035 0.1245 0.1154
Schistosoma mansoni thyroid hormone receptor 0.0132 0.6552 0.6266
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0767 0.0671
Echinococcus granulosus Msx-like 0.0187 0.9562 0.9561
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0195 1 0.5
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0195 1 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0767 0.0767
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0195 1 1
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0195 1 0.5
Onchocerca volvulus 0.0026 0.0767 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.1245 0.5
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.0195 1 0.5
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0195 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.1245 0.5
Echinococcus multilocularis musashi 0.0026 0.0767 0.0742
Schistosoma mansoni transcription factor 0.0187 0.9562 0.9525
Loa Loa (eye worm) hypothetical protein 0.0187 0.9562 0.9562
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0195 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1245 0.1222
Loa Loa (eye worm) hypothetical protein 0.0026 0.074 0.074
Wolbachia endosymbiont of Brugia malayi 1-acyl-sn-glycerol-3-phosphate acyltransferase 0.0195 1 0.5
Echinococcus multilocularis lamin dm0 0.0026 0.0767 0.0742
Treponema pallidum lysophosphatidic acid acyltransferase 0.0195 1 0.5
Echinococcus granulosus intermediate filament protein 0.0026 0.0767 0.0742
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0195 1 0.5
Toxoplasma gondii acyltransferase domain-containing protein 0.0195 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0195 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12.3 nM Binding affinity of the compound to the human histamine H4 receptor ChEMBL. 12954048
Ki (binding) = 67 nM Binding affinity of the compound to the human histamine H3 receptor ChEMBL. 12954048

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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