Detailed information for compound 169159

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.558 | Formula: C23H29N3O5S
  • H donors: 3 H acceptors: 5 LogP: 2.87 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(NC(=O)C1(CCCC1)NC(=O)[C@H](C(C)C)S)Cc1ccc(nc1)c1cocc1
  • InChi: 1S/C23H29N3O5S/c1-14(2)19(32)20(27)26-23(8-3-4-9-23)22(30)25-18(21(28)29)11-15-5-6-17(24-12-15)16-7-10-31-13-16/h5-7,10,12-14,18-19,32H,3-4,8-9,11H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18?,19-/m0/s1
  • InChiKey: RZYLCMPHDBQWCN-GGYWPGCISA-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
Homo sapiens endothelin converting enzyme 1 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
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
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
Echinococcus granulosus endothelin converting enzyme 1 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 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
Schistosoma japonicum ko:K01415 endothelin-converting enzyme [EC3.4.24.71], putative 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
Neospora caninum 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
Schistosoma japonicum IPR000718,Peptidase M13, neprilysin,domain-containing 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
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) 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
Mycobacterium ulcerans zinc metalloprotease 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
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
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
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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni notch 0.0193 0.1896 0.1884
Echinococcus granulosus neurogenic locus notch protein 0.0193 0.1896 0.1502
Schistosoma mansoni septate junction protein 0.0193 0.1896 0.1884
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Brugia malayi Cadherin domain containing protein 0.0193 0.1896 0.1502
Toxoplasma gondii peptidase family M13 protein 0.0114 0.0797 0.2331
Echinococcus granulosus neural cadherin 0.0193 0.1896 0.1502
Brugia malayi Delta serrate ligand family protein 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Onchocerca volvulus 0.0778 1 1
Echinococcus granulosus peroxidasin 0.0778 1 1
Onchocerca volvulus Dual oxidase homolog 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0385 0.0385
Brugia malayi EGF-like domain containing protein 0.0193 0.1896 0.1502
Brugia malayi Animal haem peroxidase family protein 0.0778 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.009 0.0463 0.5
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0193 0.1896 0.1884
Echinococcus granulosus fibropellin Ia 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Brugia malayi EGF-like domain containing protein 0.0193 0.1896 0.1502
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.0797 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0412 0.0412
Echinococcus granulosus neurogenic locus notch protein 0.0193 0.1896 0.1502
Echinococcus granulosus delta-like protein 1 0.0193 0.1896 0.1502
Giardia lamblia High cysteine protein 0.0193 0.1896 1
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.0797 0.5
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Echinococcus multilocularis notch 0.0193 0.1896 0.1502
Schistosoma mansoni notch 0.0193 0.1896 0.1884
Echinococcus multilocularis protein jagged 1 0.0193 0.1896 0.1502
Brugia malayi Peroxidasin 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0385 0.0385
Schistosoma mansoni laminin gamma-3 chain 0.0193 0.1896 0.1884
Schistosoma mansoni cell polarity protein 0.0193 0.1896 0.1884
Loa Loa (eye worm) hypothetical protein 0.0086 0.0412 0.0412
Brugia malayi Animal haem peroxidase family protein 0.0778 1 1
Echinococcus multilocularis neurogenic locus protein delta 0.0193 0.1896 0.1502
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.009 0.0463 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Schistosoma mansoni histone deacetylase 0.009 0.0463 0.0449
Loa Loa (eye worm) hypothetical protein 0.0084 0.0385 0.0385
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0193 0.1896 0.1896
Schistosoma mansoni hypothetical protein 0.0193 0.1896 0.1884
Schistosoma mansoni notch 0.0193 0.1896 0.1884
Loa Loa (eye worm) hypothetical protein 0.0086 0.0412 0.0412
Schistosoma mansoni peroxidasin 0.0778 1 1
Brugia malayi notch-like transmembrane receptor 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Entamoeba histolytica histone deacetylase, putative 0.009 0.0463 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0385 0.0385
Trichomonas vaginalis histone deacetylase, putative 0.009 0.0463 0.5
Echinococcus multilocularis protein jagged 2 0.0193 0.1896 0.1502
Brugia malayi EGF-like domain containing protein 0.0193 0.1896 0.1502
Echinococcus granulosus protein jagged 1 0.0193 0.1896 0.1502
Loa Loa (eye worm) animal heme peroxidase 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Brugia malayi Blistered cuticle protein 3 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.0463 0.0463
Onchocerca volvulus 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Echinococcus multilocularis neural cadherin 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Echinococcus granulosus notch 0.0193 0.1896 0.1502
Onchocerca volvulus Slit protein homolog 0.0193 0.1896 0.1896
Brugia malayi Muscle positioning protein 4 0.0193 0.1896 0.1502
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.0797 0.035
Brugia malayi EGF-like domain containing protein 0.0193 0.1896 0.1502
Brugia malayi Cadherin domain containing protein 0.0193 0.1896 0.1502
Onchocerca volvulus Peroxidasin homolog 0.0778 1 1
Schistosoma mansoni notch 0.0193 0.1896 0.1884
Schistosoma mansoni hypothetical protein 0.0193 0.1896 0.1884
Echinococcus granulosus slit 2 protein 0.0193 0.1896 0.1502
Trichomonas vaginalis histone deacetylase, putative 0.009 0.0463 0.5
Leishmania major histone deacetylase, putative 0.009 0.0463 0.5
Schistosoma mansoni histone deacetylase 0.009 0.0463 0.0449
Brugia malayi Animal haem peroxidase family protein 0.0778 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0778 1 1
Trichomonas vaginalis histone deacetylase, putative 0.009 0.0463 0.5
Echinococcus multilocularis peroxidasin 0.0778 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0778 1 1
Brugia malayi Animal haem peroxidase family protein 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Trichomonas vaginalis histone deacetylase, putative 0.009 0.0463 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0193 0.1896 0.1502
Trypanosoma cruzi histone deacetylase 1, putative 0.009 0.0463 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Echinococcus multilocularis neurogenic locus notch protein 0.0193 0.1896 0.1502
Brugia malayi Peptidase family M13 containing protein 0.0114 0.0797 0.035
Toxoplasma gondii EGF family domain-containing protein 0.0193 0.1896 1
Echinococcus multilocularis protein jagged 1 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0114 0.0797 0.0797
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Brugia malayi GCC2 and GCC3 family protein 0.0193 0.1896 0.1502
Onchocerca volvulus 0.0778 1 1
Schistosoma mansoni hypothetical protein 0.0193 0.1896 0.1884
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0193 0.1896 0.1502
Echinococcus multilocularis slit 2 protein 0.0193 0.1896 0.1502
Trypanosoma brucei histone deacetylase 1 0.009 0.0463 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0412 0.0412
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Onchocerca volvulus 0.0193 0.1896 0.1896
Schistosoma mansoni hypothetical protein 0.0193 0.1896 0.1884
Brugia malayi Calcium binding EGF domain containing protein 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0086 0.0412 0.0412
Brugia malayi EGF-like domain containing protein 0.0193 0.1896 0.1502
Echinococcus multilocularis fat cadherin tumor suppressor 0.0193 0.1896 0.1502
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.0797 0.0784
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.0797 0.035
Schistosoma mansoni hypothetical protein 0.0193 0.1896 0.1884
Loa Loa (eye worm) histone deacetylase 1 0.009 0.0463 0.0463
Loa Loa (eye worm) hypothetical protein 0.0086 0.0412 0.0412
Brugia malayi EGF-like domain containing protein 0.0193 0.1896 0.1502
Loa Loa (eye worm) Notch2 0.0193 0.1896 0.1896
Brugia malayi Animal haem peroxidase family protein 0.0778 1 1
Brugia malayi EGF-like domain containing protein 0.0193 0.1896 0.1502
Plasmodium vivax histone deacetylase 1, putative 0.009 0.0463 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.009 0.0463 0.5
Schistosoma mansoni peroxidasin 0.0778 1 1
Schistosoma mansoni hypothetical protein 0.0193 0.1896 0.1884
Echinococcus multilocularis neurogenic locus notch protein 4 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0114 0.0797 0.0797
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Echinococcus multilocularis neurogenic locus protein delta 0.0193 0.1896 0.1502
Onchocerca volvulus 0.0193 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Echinococcus granulosus protein jagged 1 0.0193 0.1896 0.1502
Onchocerca volvulus Putative cubilin 0.0193 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Echinococcus granulosus protein jagged 2 0.0193 0.1896 0.1502
Schistosoma mansoni slit 0.0193 0.1896 0.1884
Echinococcus multilocularis neurogenic locus notch protein 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Schistosoma mansoni notch 0.0193 0.1896 0.1884
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Echinococcus granulosus protein jagged 2 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.009 0.0463 0.5
Echinococcus granulosus neurogenic locus protein delta 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Onchocerca volvulus Peroxidasin homolog 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Plasmodium falciparum histone deacetylase 1 0.009 0.0463 0.5
Onchocerca volvulus Peroxidase homolog 0.0778 1 1
Onchocerca volvulus Peroxidase homolog 0.0778 1 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Loa Loa (eye worm) histone deacetylase 3 0.009 0.0463 0.0463
Echinococcus granulosus neurogenic locus notch protein 4 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0193 0.1896 0.1896
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.0797 0.035
Onchocerca volvulus Neurogenic locus notch homolog 0.0193 0.1896 0.1896
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.0797 0.5
Onchocerca volvulus 0.0193 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0114 0.0797 0.0797
Brugia malayi Calcium binding EGF domain containing protein 0.0193 0.1896 0.1502
Loa Loa (eye worm) animal heme peroxidase 0.0778 1 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Trichomonas vaginalis histone deacetylase, putative 0.009 0.0463 0.5
Loa Loa (eye worm) notch protein 0.0193 0.1896 0.1896
Schistosoma mansoni notch 0.0193 0.1896 0.1884
Onchocerca volvulus 0.0193 0.1896 0.1896
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0778 1 1
Echinococcus multilocularis fibropellin Ia 0.0193 0.1896 0.1502
Loa Loa (eye worm) hypothetical protein 0.0778 1 1
Trichomonas vaginalis histone deacetylase, putative 0.009 0.0463 0.5
Leishmania major histone deacetylase, putative 0.009 0.0463 0.5
Schistosoma mansoni hypothetical protein 0.0193 0.1896 0.1884
Onchocerca volvulus 0.0193 0.1896 0.1896

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 39 nM In vitro inhibition of Endothelin-converting enzyme 1. ChEMBL. 12372501
IC50 (binding) = 39 nM In vitro inhibition of Endothelin-converting enzyme 1. ChEMBL. 12372501

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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