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

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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