Detailed information for compound 60134

Basic information

Technical information
  • TDR Targets ID: 60134
  • Name: (7S)-8-[(2S)-6-amino-2-[[(2S)-1-hydroxy-1-oxo -4-phenylbutan-2-yl]amino]hexanoyl]-1,4-dithi a-8-azaspiro[4.4]nonane-7-carboxylic acid
  • MW: 495.655 | Formula: C23H33N3O5S2
  • H donors: 4 H acceptors: 5 LogP: -2.31 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCC[C@@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2)N[C@H](C(=O)O)CCc1ccccc1
  • InChi: 1S/C23H33N3O5S2/c24-11-5-4-8-17(25-18(21(28)29)10-9-16-6-2-1-3-7-16)20(27)26-15-23(32-12-13-33-23)14-19(26)22(30)31/h1-3,6-7,17-19,25H,4-5,8-15,24H2,(H,28,29)(H,30,31)/t17-,18-,19-/m0/s1
  • InChiKey: LKMZEKCFMCCVLU-FHWLQOOXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (7S)-8-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]hexanoyl]-1,4-dithia-8-azaspiro[4.4]nonane-7-carboxylic acid
  • (7S)-8-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-1-oxohexyl]-1,4-dithia-8-azaspiro[4.4]nonane-7-carboxylic acid
  • (7S)-8-[(2S)-6-azanyl-2-[[(2S)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]hexanoyl]-1,4-dithia-8-azaspiro[4.4]nonane-7-carboxylic acid
  • (7S)-8-[(2S)-6-amino-2-[[(2S)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]hexanoyl]-1,4-dithia-8-azaspiro[4.4]nonane-7-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens angiotensin I 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
Loa Loa (eye worm) hypothetical protein 0.0313 0.077 0.057
Mycobacterium ulcerans 6-phosphofructokinase 0.0107 0.0212 0.5
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0107 0.0212 0.0212
Entamoeba histolytica phosphofructokinase, putative 0.0107 0.0212 0.0212
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.3723 1 1
Loa Loa (eye worm) hypothetical protein 0.0422 0.1064 0.0871
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0107 0.0212 0.5
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0107 0.0212 1
Brugia malayi hypothetical protein 0.012 0.0247 0.0036
Leishmania major macrophage migration inhibitory factor-like protein 0.3723 1 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1588 0.4221 0.4096
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0107 0.0212 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0422 0.1064 1
Plasmodium vivax macrophage migration inhibitory factor, putative 0.3723 1 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0422 0.1064 0.0871
Plasmodium falciparum macrophage migration inhibitory factor 0.3723 1 1
Schistosoma mansoni 6-phosphofructokinase 0.0107 0.0212 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0107 0.0212 0.0212
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0.1948 0.1774
Loa Loa (eye worm) hypothetical protein 0.0216 0.0506 0.03
Trichomonas vaginalis conserved hypothetical protein 0.3723 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0107 0.0212 0.0212
Trichomonas vaginalis phosphofructokinase, putative 0.0107 0.0212 0.0212
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.3723 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0107 0.0212 0.0212
Leishmania major C-8 sterol isomerase-like protein 0.0422 0.1064 0.0871
Loa Loa (eye worm) macrophage migration inhibitory factor 0.3723 1 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0 0.5
Giardia lamblia Macrophage migration inhibitory factor 0.3723 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0422 0.1064 1
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.1948 0.1774
Echinococcus granulosus 6 phosphofructokinase 0.0107 0.0212 0.5
Leishmania major macrophage migration inhibitory factor-like protein 0.3723 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0107 0.0212 0.0212
Schistosoma mansoni 6-phosphofructokinase 0.0107 0.0212 0.5
Echinococcus multilocularis 6 phosphofructokinase 0.0107 0.0212 0.5
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.3723 1 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1588 0.4221 0.4096

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 nM Compound tested in vitro for inhibition of Angiotensin I converting enzyme ChEMBL. 2544729
IC50 (binding) = 0.5 nM Compound tested in vitro for inhibition of Angiotensin I converting enzyme ChEMBL. 2544729
ID50 (binding) = 10 ug kg-1 Compound tested in vivo for inhibition of Angiotensin I converting enzyme in rat ChEMBL. 2544729
ID50 (binding) = 10 ug kg-1 Compound tested in vivo for inhibition of Angiotensin I converting enzyme in rat ChEMBL. 2544729

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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