Detailed information for compound 50862

Basic information

Technical information
  • TDR Targets ID: 50862
  • Name: [[(2S)-5-(2,4-difluorophenyl)-1-[2-(3,4-dimet hoxyphenyl)ethylamino]-1-oxopent-4-yn-2-yl]am ino]methylphosphonic acid
  • MW: 482.414 | Formula: C22H25F2N2O6P
  • H donors: 4 H acceptors: 4 LogP: -0.38 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCNC(=O)[C@@H](NCP(=O)(O)O)CC#Cc2ccc(cc2F)F)ccc1OC
  • InChi: 1S/C22H25F2N2O6P/c1-31-20-9-6-15(12-21(20)32-2)10-11-25-22(27)19(26-14-33(28,29)30)5-3-4-16-7-8-17(23)13-18(16)24/h6-9,12-13,19,26H,5,10-11,14H2,1-2H3,(H,25,27)(H2,28,29,30)/t19-/m0/s1
  • InChiKey: XVKUEQXMAPGNSH-IBGZPJMESA-N  

Network

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Synonyms

  • [[(1S)-4-(2,4-difluorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]but-3-ynyl]amino]methylphosphonic acid
  • [[(1S)-4-(2,4-difluorophenyl)-1-[[2-(3,4-dimethoxyphenyl)ethylamino]-oxomethyl]but-3-ynyl]amino]methylphosphonic acid
  • [[(2S)-5-(2,4-difluorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-pent-4-yn-2-yl]amino]methylphosphonic acid
  • [[(1S)-4-(2,4-difluorophenyl)-1-(homoveratrylcarbamoyl)but-3-ynyl]amino]methylphosphonic acid

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
Mycobacterium ulcerans zinc metalloprotease 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 IPR000718,Peptidase M13, neprilysin,domain-containing 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
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
Echinococcus granulosus endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Neospora caninum 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
Mycobacterium leprae probable zinc metalloprotease 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
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
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
Echinococcus multilocularis endothelin converting enzyme 1 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
Toxoplasma gondii peptidase family M13 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 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

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 0.0056 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0251 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.2098 0.2098
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.3432 0.3432
Loa Loa (eye worm) hypothetical protein 0.0114 0.3432 0.3432
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0719 0.0719
Loa Loa (eye worm) hypothetical protein 0.0086 0.2098 0.2098
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.2002 0.2002
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0251 1 1
Plasmodium vivax amine transporter, putative 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.2002 0.2002
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.2002 0.2002
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.3432 0.5
Echinococcus granulosus serotonin transporter 0.0251 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.2098 0.2098
Loa Loa (eye worm) hypothetical protein 0.0086 0.2098 0.2098
Loa Loa (eye worm) hypothetical protein 0.0114 0.3432 0.3432
Plasmodium falciparum transporter, putative 0.0043 0 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0251 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.3432 0.3432
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.3432 0.3432
Plasmodium falciparum amino acid transporter, putative 0.0043 0 0.5
Brugia malayi Peptidase family M13 containing protein 0.0114 0.3432 0.3432
Loa Loa (eye worm) hypothetical protein 0.0086 0.2098 0.2098
Schistosoma mansoni neprilysin-2 (M13 family) 0.0058 0.0719 0.0719
Loa Loa (eye worm) serotonin transporter b 0.0251 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0251 1 0.5
Echinococcus multilocularis serotonin transporter 0.0251 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0251 1 1
Loa Loa (eye worm) norepinephrine transporter 0.0251 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0719 0.0719
Loa Loa (eye worm) hypothetical protein 0.0084 0.2002 0.2002
Loa Loa (eye worm) hypothetical protein 0.0084 0.2002 0.2002
Loa Loa (eye worm) hypothetical protein 0.0114 0.3432 0.3432
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0058 0.0719 0.0719
Loa Loa (eye worm) hypothetical protein 0.0251 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.2098 0.2098
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0546 0.0546
Toxoplasma gondii peptidase family M13 protein 0.0114 0.3432 1
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.3432 0.5
Onchocerca volvulus 0.0056 0.0669 0.0669
Onchocerca volvulus 0.0251 1 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.2002 0.2002
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0546 0.0546
Loa Loa (eye worm) hypothetical protein 0.0251 1 1
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.3432 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0546 0.0546
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0058 0.0719 0.0719
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.3432 0.3432
Loa Loa (eye worm) hypothetical protein 0.0054 0.0546 0.0546

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 160 nM Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1). ChEMBL. 9554884
IC50 (binding) = 160 nM Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1). ChEMBL. 9554884
Inhibition (binding) = 21 % Inhibitory activity of the compound (10 microM) against rat neutral endopeptidase(NEP) ChEMBL. 9554884
Inhibition (binding) = 21 % Inhibitory activity of the compound (10 microM) against rat neutral endopeptidase(NEP) ChEMBL. 9554884
Selectivity (binding) Ratio of inhibitory activities against endothelin converting enzyme-1(ECE-1) and Neutral Endo Peptidase (NEP); not determined ChEMBL. 9554884
Selectivity (binding) 0 Ratio of inhibitory activities against endothelin converting enzyme-1(ECE-1) and Neutral Endo Peptidase (NEP); not determined ChEMBL. 9554884

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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