Detailed information for compound 51044

Basic information

Technical information
  • TDR Targets ID: 51044
  • Name: [[(2S)-5-(2-fluorophenyl)-1-oxo-1-(4-phenylbu tylamino)pent-4-yn-2-yl]amino]methylphosphoni c acid
  • MW: 432.425 | Formula: C22H26FN2O4P
  • H donors: 4 H acceptors: 4 LogP: 0.29 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H](NCP(=O)(O)O)CC#Cc1ccccc1F)NCCCCc1ccccc1
  • InChi: 1S/C22H26FN2O4P/c23-20-14-5-4-12-19(20)13-8-15-21(25-17-30(27,28)29)22(26)24-16-7-6-11-18-9-2-1-3-10-18/h1-5,9-10,12,14,21,25H,6-7,11,15-17H2,(H,24,26)(H2,27,28,29)/t21-/m0/s1
  • InChiKey: VQJVSASIRNTMAC-NRFANRHFSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [[(1S)-4-(2-fluorophenyl)-1-(4-phenylbutylcarbamoyl)but-3-ynyl]amino]methylphosphonic acid
  • [[(1S)-4-(2-fluorophenyl)-1-[oxo-(4-phenylbutylamino)methyl]but-3-ynyl]amino]methylphosphonic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 fructose 16-bisphosphate aldolase 0.0532 1 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0532 1 1
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0532 1 0.5
Leishmania major fructose-1,6-bisphosphate aldolase 0.0532 1 1
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0532 1 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0532 1 1
Plasmodium falciparum fructose-bisphosphate aldolase 0.0532 1 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0474 0.8767 0.8628
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0532 1 0.5
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0532 1 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0532 1 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0532 1 1
Brugia malayi fructose-bisphosphate aldolase 1 0.0532 1 1
Echinococcus granulosus ryanodine receptor 44f 0.0077 0.0364 0.0364
Loa Loa (eye worm) hypothetical protein 0.0428 0.779 0.7707
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0532 1 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0532 1 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0428 0.779 0.7542
Echinococcus multilocularis ryanodine receptor 44f 0.0077 0.0364 0.0364
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0532 1 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0532 1 1
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0532 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0445 0.8154 0.8084
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0532 1 1
Loa Loa (eye worm) hypothetical protein 0.0443 0.8112 0.8041
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0532 1 1
Brugia malayi cation channel family protein 0.0504 0.9414 0.9348
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0532 1 1
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0532 1 0.5
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0532 1 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0532 1 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0532 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) nM Inhibitory activity against rat neutral endopeptidase(NEP); Not determined ChEMBL. 9554884
IC50 (binding) 0 nM Inhibitory activity against rat neutral endopeptidase(NEP); Not determined ChEMBL. 9554884
Inhibition (binding) = 0 % Inhibitory activity of the compound (1 microM) was assessed on CHO cells expressing in recombinant human Endothelin-converting enzyme 1 (ECE-1) ChEMBL. 9554884
Inhibition (binding) = 0 % Inhibitory activity of the compound (1 microM) was assessed on CHO cells expressing in recombinant human Endothelin-converting enzyme 1 (ECE-1) 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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