Detailed information for compound 16276

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 277.337 | Formula: C11H19NO5S
  • H donors: 1 H acceptors: 3 LogP: -0.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC[C@H](C(=O)N1CC(C[C@H]1C(=O)O)(OC)OC)C
  • InChi: 1S/C11H19NO5S/c1-7(5-18)9(13)12-6-11(16-2,17-3)4-8(12)10(14)15/h7-8,18H,4-6H2,1-3H3,(H,14,15)/t7-,8+/m1/s1
  • InChiKey: HGJZUVHTFSPDPZ-SFYZADRCSA-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
Rattus norvegicus Angiotensin-converting enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988

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
Plasmodium falciparum adenosylhomocysteinase 0.0733 0.9698 0.5
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0733 0.9698 0.5
Echinococcus granulosus adenosylhomocysteinase 0.0733 0.9698 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0265 0.0817 0.049
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0733 0.9698 0.5
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0733 0.9698 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0326 0.198 0.2041
Brugia malayi Adenosylhomocysteinase 0.0733 0.9698 0.9687
Entamoeba histolytica adenosylhomocysteinase, putative 0.0733 0.9698 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0453 0.4394 0.4531
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0733 0.9698 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0326 0.198 0.2041
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0733 0.9698 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0733 0.9698 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0301 0.1506 0.1553
Schistosoma mansoni adenosylhomocysteinase 0.0453 0.4394 0.4531
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0733 0.9698 1
Loa Loa (eye worm) hypothetical protein 0.0326 0.198 0.1266
Schistosoma mansoni adenosylhomocysteinase 0.0453 0.4394 0.4531
Leishmania major S-adenosylhomocysteine hydrolase 0.0733 0.9698 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 1 1
Loa Loa (eye worm) adenosylhomocysteinase 0.0733 0.9698 0.9671
Echinococcus multilocularis adenosylhomocysteinase 0.0733 0.9698 1
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0733 0.9698 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0733 0.9698 1
Schistosoma mansoni adenosylhomocysteinase 0.0453 0.4394 0.4531
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0733 0.9698 0.5
Toxoplasma gondii adenosylhomocysteinase, putative 0.0733 0.9698 0.5
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0733 0.9698 0.5

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 7.2 nM In vitro inhibitory activity against angiotensin I converting enzyme of rats. ChEMBL. 2836590
IC50 (binding) = 7.2 nM In vitro inhibitory activity against angiotensin I converting enzyme of rats. ChEMBL. 2836590

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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