Detailed information for compound 1769239

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.357 | Formula: C13H17N3O3S
  • H donors: 1 H acceptors: 3 LogP: 2.74 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)OCCOc1nsc2c1c(C)cc(n2)C
  • InChi: 1S/C13H17N3O3S/c1-4-14-13(17)19-6-5-18-11-10-8(2)7-9(3)15-12(10)20-16-11/h7H,4-6H2,1-3H3,(H,14,17)
  • InChiKey: ZFRSZFSHROHXAG-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
Schistosoma mansoni tyrosine kinase 0.0161 0.0946 0.0908
Loa Loa (eye worm) hypothetical protein 0.0138 0.0622 0.0583
Mycobacterium tuberculosis Carboxylesterase LipT 0.0138 0.0622 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0138 0.0622 0.0583
Onchocerca volvulus 0.0138 0.0622 0.5
Echinococcus multilocularis neuroligin 0.0138 0.0622 0.0622
Schistosoma mansoni neuroligin 3 (S09 family) 0.0138 0.0622 0.0583
Echinococcus granulosus epidermal growth factor receptor 0.0161 0.0946 0.0908
Brugia malayi Carboxylesterase family protein 0.0138 0.0622 0.0583
Echinococcus multilocularis para nitrobenzyl esterase 0.0138 0.0622 0.0622
Loa Loa (eye worm) hypothetical protein 0.0138 0.0622 0.0583
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0814 1 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.0622 0.0583
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0138 0.0622 0.0583
Loa Loa (eye worm) hypothetical protein 0.0138 0.0622 0.0583
Schistosoma mansoni acetylcholinesterase 0.0138 0.0622 0.0583
Echinococcus multilocularis insulin receptor 0.0096 0.0042 0.0042
Echinococcus granulosus acetylcholinesterase 0.0814 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0814 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0138 0.0622 0.0583
Onchocerca volvulus 0.0138 0.0622 0.5
Brugia malayi hypothetical protein 0.0138 0.0622 0.0583
Echinococcus multilocularis acetylcholinesterase 0.0814 1 1
Onchocerca volvulus 0.0138 0.0622 0.5
Echinococcus granulosus neuroligin 0.0138 0.0622 0.0583
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0138 0.0622 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0138 0.0622 0.0622
Schistosoma mansoni tyrosine kinase 0.0159 0.0922 0.0884
Schistosoma mansoni tyrosine kinase 0.0161 0.0946 0.0908
Echinococcus granulosus carboxylesterase 5A 0.0814 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0138 0.0622 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0138 0.0622 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0814 1 1
Onchocerca volvulus 0.0138 0.0622 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0138 0.0622 0.5
Loa Loa (eye worm) carboxylesterase 0.0138 0.0622 0.0583
Brugia malayi Carboxylesterase family protein 0.0138 0.0622 0.0583
Trichomonas vaginalis spcc417.12 protein, putative 0.0138 0.0622 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0138 0.0622 0.0583
Loa Loa (eye worm) TK/EGFR protein kinase 0.03 0.2866 0.2837
Brugia malayi Furin-like cysteine rich region family protein 0.03 0.2866 0.2837
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0161 0.0946 0.0908
Loa Loa (eye worm) hypothetical protein 0.0138 0.0622 0.0583
Loa Loa (eye worm) hypothetical protein 0.0814 1 1
Echinococcus granulosus acetylcholinesterase 0.0814 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0138 0.0622 0.0622
Brugia malayi Carboxylesterase family protein 0.0138 0.0622 0.0583
Loa Loa (eye worm) hypothetical protein 0.0138 0.0622 0.0583
Echinococcus multilocularis epidermal growth factor receptor 0.0161 0.0946 0.0946
Brugia malayi Carboxylesterase family protein 0.0814 1 1
Onchocerca volvulus 0.0138 0.0622 0.5
Loa Loa (eye worm) hypothetical protein 0.0814 1 1
Schistosoma mansoni tyrosine kinase 0.0159 0.0922 0.0884
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0138 0.0622 0.0583
Schistosoma mansoni tyrosine kinase 0.0159 0.0922 0.0884
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0138 0.0622 0.0583
Loa Loa (eye worm) carboxylesterase 0.0814 1 1
Brugia malayi Carboxylesterase family protein 0.0138 0.0622 0.0583
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0138 0.0622 0.0583
Echinococcus multilocularis epidermal growth factor receptor 0.03 0.2866 0.2866
Loa Loa (eye worm) carboxylesterase 0.0138 0.0622 0.0583
Echinococcus multilocularis acetylcholinesterase 0.0814 1 1
Schistosoma mansoni tyrosine kinase 0.03 0.2866 0.2837
Schistosoma mansoni gliotactin 0.0138 0.0622 0.0583
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0096 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0138 0.0622 0.0583
Echinococcus granulosus epidermal growth factor receptor 0.03 0.2866 0.2837

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 6 % Antibacterial activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 6.25 ug/mL by BACTEC 460 radiometric assay relative to control ChEMBL. 23850103

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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