Detailed information for compound 173347

Basic information

Technical information
  • TDR Targets ID: 173347
  • Name: 2-[(6S)-5-oxo-6-[[(2S)-3-phenyl-2-sulfanylpro panoyl]amino]-4-azaspiro[2.6]nonan-4-yl]aceti c acid
  • MW: 376.47 | Formula: C19H24N2O4S
  • H donors: 2 H acceptors: 4 LogP: 2.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S[C@H](C(=O)N[C@H]1CCCC2(N(C1=O)CC(=O)O)CC2)Cc1ccccc1
  • InChi: 1S/C19H24N2O4S/c22-16(23)12-21-18(25)14(7-4-8-19(21)9-10-19)20-17(24)15(26)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,26H,4,7-12H2,(H,20,24)(H,22,23)/t14-,15-/m0/s1
  • InChiKey: BEWLTXGGFURBBP-GJZGRUSLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(6S)-5-oxo-6-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]-4-azaspiro[2.6]nonan-4-yl]acetic acid
  • 2-[(6S)-6-[[(2S)-2-mercapto-1-oxo-3-phenylpropyl]amino]-5-oxo-4-azaspiro[2.6]nonan-4-yl]acetic acid
  • 2-[(6S)-5-oxo-6-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]-4-azaspiro[2.6]nonan-4-yl]ethanoic acid
  • 2-[(6S)-5-keto-6-[[(2S)-2-mercapto-3-phenyl-propanoyl]amino]-4-azaspiro[2.6]nonan-4-yl]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Angiotensin-converting enzyme Starlite/ChEMBL References
Rattus norvegicus Neprilysin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium leprae probable zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Onchocerca volvulus Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Mycobacterium ulcerans zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma mansoni family M13 unassigned peptidase (M13 family) Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Neospora caninum hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum ko:K01415 endothelin-converting enzyme [EC3.4.24.71], putative Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Toxoplasma gondii peptidase family M13 protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Echinococcus multilocularis endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Echinococcus granulosus endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum IPR000718,Peptidase M13, neprilysin,domain-containing Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Neprilysin   750 aa 682 aa 31.1 %
Onchocerca volvulus Neprilysin   750 aa 713 aa 34.1 %
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) Neprilysin   750 aa 778 aa 20.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0182 0.0182
Leishmania major protein kinase, putative,serine/threonine-protein kinase Nek1, putative 0.0935 0.6734 0.5
Onchocerca volvulus 0.0327 0.2197 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0287 0.0538
Toxoplasma gondii NEK kinase 0.0935 0.6734 1
Brugia malayi hypothetical protein 0.0039 0.0043 0.0081
Loa Loa (eye worm) hypothetical protein 0.0086 0.0397 0.0742
Plasmodium vivax serine/threonine-protein kinase NEK4, putative 0.0935 0.6734 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.5345 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0604 0.113
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.0287 0.0538
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0043 0.0043
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0382 0.0714
Brugia malayi Muscleblind-like protein 0.0135 0.0762 0.1426
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.0604 0.0604
Echinococcus granulosus muscleblind protein 0.0135 0.0762 0.0762
Toxoplasma gondii NEK kinase 0.0935 0.6734 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0382 0.0714
Loa Loa (eye worm) hypothetical protein 0.0135 0.0762 0.1426
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0096 0.0471 0.0638
Loa Loa (eye worm) hypothetical protein 0.0086 0.0397 0.0742
Loa Loa (eye worm) hypothetical protein 0.0084 0.0382 0.0714
Trypanosoma cruzi Serine/threonine-protein kinase NEK16, putative 0.0935 0.6734 1
Plasmodium falciparum NIMA related kinase 2 0.0935 0.6734 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.0535 0.1001
Echinococcus multilocularis muscleblind protein 1 0.0135 0.0762 0.0762
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.0604 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.0604 0.0604
Trypanosoma brucei NIMA-related protein kinase 0.0935 0.6734 0.5
Toxoplasma gondii NEK kinase 0.0935 0.6734 1
Schistosoma mansoni hypothetical protein 0.0039 0.0043 0.0043
Trypanosoma cruzi NIMA-related kinase, putative 0.0935 0.6734 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0397 0.0742
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0182 0.0182
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0058 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.0114 0.0604 0.113
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.0604 0.113
Loa Loa (eye worm) hypothetical protein 0.0105 0.0535 0.1001
Echinococcus multilocularis muscleblind protein 0.0135 0.0762 0.0762
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0.5345 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0397 0.0742
Trichomonas vaginalis CAMK family protein kinase 0.0935 0.6734 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0397 0.0742
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.0604 0.5
Schistosoma mansoni hypothetical protein 0.0184 0.1123 0.1123
Loa Loa (eye worm) hypothetical protein 0.0327 0.2197 0.4111
Echinococcus multilocularis geminin 0.0184 0.1123 0.1123
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0043 0.0043
Plasmodium falciparum NIMA related kinase 4 0.0935 0.6734 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0935 0.6734 0.5
Trypanosoma cruzi Serine/threonine-protein kinase NEK11, putative 0.0935 0.6734 1
Echinococcus multilocularis microtubule associated protein 2 0.1372 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.0535 0.1001
Loa Loa (eye worm) hypothetical protein 0.0084 0.0382 0.0714
Schistosoma mansoni microtubule-associated protein tau 0.1372 1 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0058 0.0182 0.0182
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0096 0.0471 0.0638
Leishmania major protein kinase, putative 0.0935 0.6734 0.5
Brugia malayi hypothetical protein 0.0327 0.2197 0.4111
Entamoeba histolytica serine/threonine protein kinase, putative 0.0935 0.6734 1
Leishmania major serine/threonine-protein kinase, putative 0.0935 0.6734 0.5
Giardia lamblia Kinase, NEK 0.0935 0.6734 0.5
Brugia malayi MH2 domain containing protein 0.0129 0.0718 0.1344
Trypanosoma cruzi Serine/threonine-protein kinase NEK11, putative 0.0935 0.6734 1
Schistosoma mansoni hypothetical protein 0.0184 0.1123 0.1123
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.0604 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0935 0.6734 0.5
Plasmodium vivax serine/threonine-protein kinase Nek1, putative 0.0935 0.6734 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0935 0.6734 0.6734
Trichomonas vaginalis STE family protein kinase 0.0935 0.6734 0.5
Trypanosoma brucei Serine/threonine-protein kinase NEK16, putative 0.0935 0.6734 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.0604 0.113
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0043 0.0043
Schistosoma mansoni hypothetical protein 0.0072 0.0287 0.0287
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0382 0.0714
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.0718 0.1344
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.0535 0.1001
Trypanosoma brucei Serine/threonine-protein kinase NEK11, putative 0.0935 0.6734 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 0.0762 0.1426
Loa Loa (eye worm) hypothetical protein 0.0086 0.0397 0.0742
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.0718 0.1344
Loa Loa (eye worm) hypothetical protein 0.0096 0.0471 0.088
Echinococcus granulosus geminin 0.0184 0.1123 0.1123
Trichomonas vaginalis CAMK family protein kinase 0.0935 0.6734 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0382 0.0714
Brugia malayi Peptidase family M13 containing protein 0.0114 0.0604 0.113
Echinococcus granulosus serine:threonine protein kinase Nek1 0.0911 0.6556 0.6556
Loa Loa (eye worm) hypothetical protein 0.0056 0.0174 0.0326
Echinococcus multilocularis serine:threonine protein kinase Nek1 0.0911 0.6556 0.6556
Schistosoma mansoni neprilysin-2 (M13 family) 0.0058 0.0182 0.0182
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.0604 0.0604

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 uM kg-1 Compound is evaluated for the dose required for 50% inhibition of AI pressor response in normotensive rats; not determined ChEMBL. 9925736
IC50 (binding) = 9.6 nM In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL) as the substrate ChEMBL. 9925736
IC50 (binding) = 9.6 nM In vitro inhibitory activity against Angiotensin I converting enzyme (ACE) isolated from rabbit lung extract using hippuryl-L-histidyl-L-leucine (HHL) as the substrate ChEMBL. 9925736
IC50 (binding) = 377 nM In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substrate ChEMBL. 9925736
IC50 (binding) = 377 nM In vitro inhibitory activity against purified rat kidney neutral endopeptidase (NEP) using a fluorometric assay with dansyl-Gly-Phe-Arg as the substrate ChEMBL. 9925736

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.