Detailed information for compound 253121

Basic information

Technical information
  • TDR Targets ID: 253121
  • Name: 2-[[3-(4-phenylphenyl)-2-(phosphonomethylamin o)propanoyl]amino]acetic acid
  • MW: 392.343 | Formula: C18H21N2O6P
  • H donors: 5 H acceptors: 6 LogP: -1.66 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(Cc1ccc(cc1)c1ccccc1)NCP(=O)(O)O)NCC(=O)O
  • InChi: 1S/C18H21N2O6P/c21-17(22)11-19-18(23)16(20-12-27(24,25)26)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16,20H,10-12H2,(H,19,23)(H,21,22)(H2,24,25,26)
  • InChiKey: RCGSYJNOCWJPHN-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[1-oxo-3-(4-phenylphenyl)-2-(phosphonomethylamino)propyl]amino]acetic acid
  • 2-[[3-(4-phenylphenyl)-2-(phosphonomethylamino)propanoyl]amino]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neprilysin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
Neospora caninum hypothetical protein 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) 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
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
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
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
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
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) 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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) Neprilysin   750 aa 778 aa 20.2 %
Onchocerca volvulus Neprilysin   750 aa 713 aa 34.1 %
Onchocerca volvulus Neprilysin   750 aa 682 aa 31.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax vivapain-2 0.0083 0.0385 0.5
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Onchocerca volvulus 0.0083 0.0385 1
Plasmodium vivax unspecified product 0.0083 0.0385 0.5
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Trypanosoma brucei cysteine peptidase C (CPC) 0.0264 0.2969 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0398 0.0398
Entamoeba histolytica cysteine proteinase, putative 0.0083 0.0385 0.5
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Plasmodium vivax vivapain-1 0.0083 0.0385 0.5
Onchocerca volvulus Cathepsin L homolog 0.0083 0.0385 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0264 0.2969 0.2688
Onchocerca volvulus 0.0083 0.0385 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.0824 0.5
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Loa Loa (eye worm) ctsf protein 0.0083 0.0385 0.0385
Plasmodium falciparum cysteine proteinase falcipain 3 0.0083 0.0385 0.5
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0083 0.0385 0.0385
Toxoplasma gondii peptidase family M13 protein 0.0114 0.0824 0.1699
Loa Loa (eye worm) hypothetical protein 0.0086 0.0426 0.0426
Echinococcus granulosus cathepsin b 0.0755 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0083 0.0385 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0264 0.2969 1
Entamoeba histolytica cysteine proteinase, putative 0.0083 0.0385 0.5
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.0824 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0426 0.0426
Onchocerca volvulus 0.0083 0.0385 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0083 0.0385 0.5
Entamoeba histolytica cysteine proteinase 1, putative 0.0083 0.0385 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0755 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0755 1 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0824 0.0824
Echinococcus multilocularis cathepsin b 0.0755 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0755 1 1
Loa Loa (eye worm) hypothetical protein 0.0755 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0755 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0755 1 1
Onchocerca volvulus Cathepsin L homolog 0.0083 0.0385 1
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.0824 0.0457
Entamoeba histolytica cysteine proteinase, putative 0.0083 0.0385 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0426 0.0426
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0083 0.0385 0.0385
Toxoplasma gondii cathepsin B 0.0264 0.2969 1
Echinococcus multilocularis cathepsin b 0.0755 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0264 0.2969 0.2958
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.0824 0.0824
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0398 0.0398
Onchocerca volvulus 0.0083 0.0385 1
Onchocerca volvulus 0.0083 0.0385 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0264 0.2969 1
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.0824 0.0457
Giardia lamblia Cathepsin B precursor 0.0264 0.2969 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0083 0.0385 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0083 0.0385 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0385 0.0385
Loa Loa (eye worm) hypothetical protein 0.0086 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0086 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0086 0.0426 0.0426
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Giardia lamblia Cathepsin B precursor 0.0264 0.2969 0.5
Brugia malayi Peptidase family M13 containing protein 0.0114 0.0824 0.0457
Schistosoma mansoni cathepsin F (C01 family) 0.0083 0.0385 0.037
Echinococcus granulosus cathepsin b 0.0755 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0083 0.0385 0.037
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0083 0.0385 0.5
Onchocerca volvulus 0.0083 0.0385 1
Loa Loa (eye worm) fibroinase 0.0083 0.0385 0.0385
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0398 0.0398
Loa Loa (eye worm) cysteine protease 0.0083 0.0385 0.0385
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0083 0.0385 0.037
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.0824 0.081
Onchocerca volvulus Cathepsin F homolog 0.0083 0.0385 1
Schistosoma mansoni cathepsin F (C01 family) 0.0083 0.0385 0.037
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.0824 0.0457
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.0824 0.5
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Loa Loa (eye worm) cathepsin B 0.0264 0.2969 0.2969
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.0824 0.0824
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0083 0.0385 0.037
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0083 0.0385 0.5
Plasmodium vivax vivapain-3 0.0083 0.0385 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0398 0.0398
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0398 0.0398
Onchocerca volvulus 0.0083 0.0385 1
Giardia lamblia Cathepsin B precursor 0.0264 0.2969 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0398 0.0398
Entamoeba histolytica cysteine proteinase 2 0.0083 0.0385 0.5
Entamoeba histolytica cysteine protease, putative 0.0083 0.0385 0.5
Plasmodium vivax vivapain-2 0.0083 0.0385 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM In vitro inhibition of Neutral endopeptidase (NEP) enzyme ChEMBL. 8120868
IC50 (binding) = 5 nM In vitro inhibition of Neutral endopeptidase (NEP) enzyme ChEMBL. 8120868

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.