Detailed information for compound 1727059

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 207.247 | Formula: C7H13NO4S
  • H donors: 0 H acceptors: 3 LogP: 0.63 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1C(=O)C(OS1(=O)=O)(C)C
  • InChi: 1S/C7H13NO4S/c1-4-5-8-6(9)7(2,3)12-13(8,10)11/h4-5H2,1-3H3
  • InChiKey: WDZBLDUZOFZSIY-UHFFFAOYSA-N  


Substructure search Similarity search

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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0098 0.4801 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0033 0.0683 0.0683
Trichomonas vaginalis CAMK family protein kinase 0.0062 0.2542 0.2105
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0033 0.0683 0.0683
Trichomonas vaginalis CAMK family protein kinase 0.0062 0.2542 0.2105
Schistosoma mansoni hypothetical protein 0.0022 0.0025 0.0025
Trichomonas vaginalis CAMK family protein kinase 0.0062 0.2542 0.2105
Trichomonas vaginalis CAMK family protein kinase 0.0062 0.2542 0.2105
Trypanosoma cruzi polo-like protein kinase, putative 0.0062 0.2542 0.5
Schistosoma mansoni kinase 0.0032 0.0606 0.0606
Toxoplasma gondii aldehyde dehydrogenase 0.0098 0.4801 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0098 0.4801 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0098 0.4801 0.4801
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0062 0.2542 0.2542
Loa Loa (eye worm) hypothetical protein 0.0033 0.0683 0.0683
Brugia malayi serine/threonine-protein kinase plk-2 0.0062 0.2542 0.2542
Brugia malayi latrophilin 2 splice variant baaae 0.0022 0.0025 0.0025
Onchocerca volvulus Serine\/threonine kinase homolog 0.0062 0.2542 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0062 0.2542 0.5
Trypanosoma brucei polo-like protein kinase 0.0062 0.2542 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.2542 0.2542
Trichomonas vaginalis CAMK family protein kinase 0.0062 0.2542 0.2105
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0062 0.2542 0.5295
Loa Loa (eye worm) hypothetical protein 0.0022 0.0025 0.0025
Schistosoma mansoni aldehyde dehydrogenase 0.0098 0.4801 0.4801
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0098 0.4801 1
Trichomonas vaginalis CAMK family protein kinase 0.0062 0.2542 0.2105
Giardia lamblia Kinase, PLK 0.0062 0.2542 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0062 0.2542 0.2105
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0033 0.0683 0.0683
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0062 0.2542 0.5295
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0098 0.4801 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0062 0.2542 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Neurotoxicity against Swiss albino mouse at 100 mg/kg, ip measured after 4 hrs by rotarod test ChEMBL. 23321016
Activity (functional) Anticonvulsant activity in Swiss albino mouse assessed as protection against scPTZ-induced tonic-clonic seizures at 100 mg/kg, ip measured after 0.5 hrs relative to control ChEMBL. 23321016
Activity (ADMET) Toxicity against Swiss albino mouse assessed as mortality at 30 to 100 mg/kg, ip ChEMBL. 23321016
Activity (functional) Anticonvulsant activity in Swiss albino mouse assessed as protection against maximal electric shock-induced tonic-clonic seizures at 100 mg/kg, ip measured after 4 hrs relative to control ChEMBL. 23321016
Activity (functional) Anticonvulsant activity in Swiss albino mouse assessed as protection against scPTZ-induced tonic-clonic seizures at 30 mg/kg, ip measured after 0.5 hrs relative to control ChEMBL. 23321016
Activity (ADMET) Neurotoxicity against Swiss albino mouse at 30 mg/kg, ip measured after 4 hrs by rotarod test ChEMBL. 23321016
Activity (ADMET) Neurotoxicity against Swiss albino mouse at 30 mg/kg, ip measured after 0.5 hrs by rotarod test ChEMBL. 23321016
Activity (functional) Anticonvulsant activity in Swiss albino mouse assessed as protection against scPTZ-induced tonic-clonic seizures at 100 mg/kg, ip measured after 4 hrs relative to control ChEMBL. 23321016
Activity (functional) Anticonvulsant activity in Swiss albino mouse assessed as protection against maximal electric shock-induced tonic-clonic seizures at 30 mg/kg, ip measured after 0.5 hrs relative to control ChEMBL. 23321016
Activity (functional) Anticonvulsant activity in Swiss albino mouse assessed as protection against maximal electric shock-induced tonic-clonic seizures at 100 mg/kg, ip measured after 0.5 hrs relative to control ChEMBL. 23321016
Activity (functional) Anticonvulsant activity in Swiss albino mouse assessed as protection against scPTZ-induced tonic-clonic seizures at 30 mg/kg, ip measured after 4 hrs relative to control ChEMBL. 23321016
Activity (ADMET) Neurotoxicity against Swiss albino mouse at 100 mg/kg, ip measured after 0.5 hrs by rotarod test ChEMBL. 23321016
Activity (functional) Anticonvulsant activity in Swiss albino mouse assessed as protection against maximal electric shock-induced tonic-clonic seizures at 30 mg/kg, ip measured after 4 hrs relative to control ChEMBL. 23321016
ED50 (functional) Anticonvulsant activity in ip dosed Swiss albino mouse assessed as protection against maximal electric shock-induced tonic-clonic seizures measured up to 4 hrs ChEMBL. 23321016
Time (functional) Anticonvulsant activity in ip dosed Swiss albino mouse assessed as time of maximal protection against maximal electric shock-induced tonic-clonic seizures ChEMBL. 23321016

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

No literature references available for this target.

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