Detailed information for compound 109379

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 245.342 | Formula: C10H19N3O2S
  • H donors: 2 H acceptors: 3 LogP: 0.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(S(=O)(=O)NCCCCc1c[nH]cn1)C
  • InChi: 1S/C10H19N3O2S/c1-9(2)16(14,15)13-6-4-3-5-10-7-11-8-12-10/h7-9,13H,3-6H2,1-2H3,(H,11,12)
  • InChiKey: QVBXRSSFXQTBJD-UHFFFAOYSA-N  


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
Cavia porcellus Histamine H3 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptides capa receptor Histamine H3 receptor   445 aa 441 aa 20.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 412 aa 23.8 %
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 386 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0072 0.0072
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.1463 0.1401
Loa Loa (eye worm) hypoxia-induced factor 1 0.0149 0.7614 0.7614
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0193 1 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0193 1 0.5
Mycobacterium ulcerans putative regulatory protein 0.0036 0.1463 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0072 0.0072
Schistosoma mansoni single-minded 0.0048 0.2142 0.2085
Loa Loa (eye worm) hypothetical protein 0.001 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.0013 0.0208 0.0208
Brugia malayi Cytochrome P450 family protein 0.0012 0.019 0.0119
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0072 0.0072
Mycobacterium leprae Possible regulatory protein 0.0013 0.0208 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0193 1 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0072 0.0072
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0193 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0193 1 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.0013 0.0208 0.0137
Loa Loa (eye worm) CYP4Cod1 0.0012 0.019 0.019
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0208 0.0019
Plasmodium falciparum eukaryotic initiation factor 4A 0.0193 1 0.5
Leishmania major protein kinase, putative 0.0013 0.0208 0.0019
Loa Loa (eye worm) hypothetical protein 0.001 0.0072 0.0072
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0208 0.0019
Brugia malayi hypoxia-induced factor 1 0.0149 0.7614 0.7597
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0208 0.0019
Leishmania major eukaryotic initiation factor 4a, putative 0.0193 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0193 1 1
Plasmodium vivax RNA helicase-1, putative 0.0193 1 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0072 0.0072
Treponema pallidum ATP-dependent RNA helicase 0.0193 1 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.001 0.0072 0.0072
Onchocerca volvulus 0.0013 0.0208 0.0137
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.019 0.019
Leishmania major protein kinase, putative 0.0013 0.0208 0.0019
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0193 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0193 1 1
Brugia malayi hypothetical protein 0.0161 0.8293 0.8281
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0208 0.0019
Brugia malayi bHLH-PAS transcription factor 0.0036 0.1463 0.1401
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0013 0.0208 0.0137
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.019 0.019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0072 0.0072
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0193 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0072 0.0072
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0208 0.0019
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0013 0.0208 0.5
Brugia malayi PAS domain containing protein 0.0048 0.2142 0.2085
Echinococcus granulosus eukaryotic initiation factor 4A 0.0193 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0193 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0193 1 0.5
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0208 0.0019
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0208 0.0019
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0072 0.0072
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0013 0.0208 0.0137
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0072 0.0072
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0072 0.0072
Onchocerca volvulus 0.0036 0.1463 0.1401
Loa Loa (eye worm) hypothetical protein 0.0161 0.8293 0.8293
Echinococcus granulosus single minded 2 0.0036 0.1463 0.1401
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0193 1 1
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0013 0.0208 0.0208
Loa Loa (eye worm) hypothetical protein 0.0193 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0193 1 1
Brugia malayi Cytochrome P450 family protein 0.0012 0.019 0.0119
Loa Loa (eye worm) hypothetical protein 0.001 0.0072 0.0072
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0193 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0072 0.0072
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0193 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0193 1 1
Echinococcus granulosus aryl hydrocarbon receptor 0.0013 0.0208 0.0137
Leishmania major eukaryotic initiation factor 4a, putative 0.0193 1 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.2142 0.2085

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.2 H3 -antagonist potency determined in electrically stimulated guinea-pig ileum ChEMBL. 9873505
Ki (binding) = 0 % Evaluated for the percent binding affinity against H1 receptor by an H1 histamine-mediated bronchospasm ChEMBL. 9873505
Ki (binding) = 0 % Evaluated for the percent binding affinity against H1 receptor by an H1 histamine-mediated bronchospasm ChEMBL. 9873505
Ki (binding) = 22 nM Inhibition of [3H]-Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes ChEMBL. 9873505
Ki (binding) = 22 nM Inhibition of [3H]-Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes ChEMBL. 9873505
pA2 (functional) = 7.2 H3 -antagonist potency determined in electrically stimulated guinea-pig ileum ChEMBL. 9873505

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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