Detailed information for compound 271259

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 257.349 | Formula: C12H19NO3S
  • H donors: 2 H acceptors: 2 LogP: 1.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CNC(C)(C)C)COC(=O)c1cccs1
  • InChi: 1S/C12H19NO3S/c1-12(2,3)13-7-9(14)8-16-11(15)10-5-4-6-17-10/h4-6,9,13-14H,7-8H2,1-3H3
  • InChiKey: GKCJEVJAJKECRA-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
Cavia porcellus Beta-1 adrenergic receptor Starlite/ChEMBL References
Cavia porcellus Beta-2 adrenergic 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Beta-2 adrenergic receptor   418 aa 341 aa 25.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Beta-2 adrenergic receptor   418 aa 366 aa 33.1 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 348 aa 19.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Beta-2 adrenergic receptor   418 aa 385 aa 33.5 %
Onchocerca volvulus Phospholipase d-related homolog Beta-2 adrenergic receptor   418 aa 385 aa 22.9 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 338 aa 19.5 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 352 aa 28.1 %
Echinococcus granulosus orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.1 %
Echinococcus multilocularis orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Beta-2 adrenergic receptor   418 aa 346 aa 33.5 %
Loa Loa (eye worm) hypothetical protein Beta-2 adrenergic receptor   418 aa 360 aa 23.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Beta-2 adrenergic receptor   418 aa 366 aa 31.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis hexokinase 0.0151 0.2853 0.5
Plasmodium falciparum lysophospholipase, putative 0.0286 0.9645 0.9504
Echinococcus multilocularis hexokinase 0.0151 0.2853 0.5
Treponema pallidum hexokinase (hxk) 0.0151 0.2853 0.5
Mycobacterium ulcerans hypothetical protein 0.0286 0.9645 0.5
Plasmodium falciparum esterase, putative 0.0293 1 1
Echinococcus granulosus hexokinase 0.0151 0.2853 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0286 0.9645 0.9504
Trichomonas vaginalis conserved hypothetical protein 0.0293 1 1
Leishmania major monoglyceride lipase, putative 0.0286 0.9645 1
Plasmodium vivax PST-A protein 0.0286 0.9645 0.9504
Schistosoma mansoni hexokinase 0.0151 0.2853 0.5
Echinococcus multilocularis hexokinase 0.0151 0.2853 0.5
Toxoplasma gondii hypothetical protein 0.0293 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0286 0.9645 0.9504
Onchocerca volvulus 0.0151 0.2853 1
Plasmodium falciparum lysophospholipase, putative 0.0286 0.9645 0.9504
Plasmodium vivax unspecified product 0.0293 1 1
Echinococcus granulosus hexokinase 0.0151 0.2853 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0286 0.9645 0.5
Brugia malayi Hexokinase family protein 0.0151 0.2853 1
Echinococcus granulosus hexokinase type 2 0.0151 0.2853 0.5
Plasmodium falciparum esterase, putative 0.0293 1 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0286 0.9645 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0419 0.1468
Trypanosoma brucei monoglyceride lipase, putative 0.0286 0.9645 1
Onchocerca volvulus 0.0151 0.2853 1
Echinococcus granulosus hexokinase 0.0151 0.2853 0.5
Onchocerca volvulus 0.0151 0.2853 1
Mycobacterium ulcerans lysophospholipase 0.0286 0.9645 0.5
Loa Loa (eye worm) hexokinase 0.0151 0.2853 1
Loa Loa (eye worm) hexokinase 0.0151 0.2853 1
Echinococcus multilocularis hexokinase type 2 0.0151 0.2853 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0286 0.9645 0.5
Plasmodium falciparum lysophospholipase, putative 0.0286 0.9645 0.9504
Plasmodium vivax lysophospholipase, putative 0.0293 1 1
Loa Loa (eye worm) hexokinase type II 0.0151 0.2853 1
Brugia malayi hexokinase 0.0151 0.2853 1
Trypanosoma brucei monoglyceride lipase, putative 0.0286 0.9645 1
Plasmodium falciparum esterase, putative 0.0286 0.9645 0.9504
Plasmodium falciparum lysophospholipase, putative 0.0293 1 1

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 6.34 Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria ChEMBL. 2882026
Kd (functional) = 7.72 Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea ChEMBL. 2882026
pA10 (functional) = 5.42 Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria ChEMBL. 2882026
pA10 (functional) = 6.82 Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea ChEMBL. 2882026
pA10 (functional) = 5.42 Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria ChEMBL. 2882026
pA10 (functional) = 6.82 Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea ChEMBL. 2882026
pA2 (functional) = 6.34 Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria ChEMBL. 2882026
pA2 (functional) = 7.72 Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea ChEMBL. 2882026
Selectivity index (binding) = 24.2 Selectivity index is the ratio of tracheal to atrial pA2 values ChEMBL. 2882026

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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