Detailed information for compound 16963

Basic information

Technical information
  • TDR Targets ID: 16963
  • Name: 2-benzyl-3-[formyl(hydroxy)amino]-N-[2-(3-met hylbutylamino)-2-oxoethyl]propanamide
  • MW: 349.425 | Formula: C18H27N3O4
  • H donors: 3 H acceptors: 4 LogP: 2.06 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN(CC(C(=O)NCC(=O)NCCC(C)C)Cc1ccccc1)O
  • InChi: 1S/C18H27N3O4/c1-14(2)8-9-19-17(23)11-20-18(24)16(12-21(25)13-22)10-15-6-4-3-5-7-15/h3-7,13-14,16,25H,8-12H2,1-2H3,(H,19,23)(H,20,24)
  • InChiKey: KSPQIBYPCZOIBJ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-benzyl-3-[formyl(hydroxy)amino]-N-[2-(isopentylamino)-2-oxo-ethyl]propanamide
  • 2-benzyl-3-[formyl(hydroxy)amino]-N-[2-(isopentylamino)-2-oxoethyl]propanamide
  • 2-[[hydroxy(methanoyl)amino]methyl]-N-[2-(3-methylbutylamino)-2-oxo-ethyl]-3-phenyl-propanamide
  • 2-benzyl-3-[formyl(hydroxy)amino]-N-[2-(isoamylamino)-2-keto-ethyl]propionamide
  • 2-[(formyl-hydroxyamino)methyl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-3-phenylpropanamide
  • 2-[(formyl-hydroxy-amino)methyl]-N-[2-(isopentylamino)-2-oxo-ethyl]-3-phenyl-propanamide
  • 2-[(formyl-hydroxyamino)methyl]-N-[2-(isopentylamino)-2-oxoethyl]-3-phenylpropanamide
  • 2-(benzyl)-3-(formyl-hydroxy-amino)-N-[2-(isoamylamino)-2-keto-ethyl]propionamide
  • 2-[(hydroxy-methanoyl-amino)methyl]-N-[2-(3-methylbutylamino)-2-oxo-ethyl]-3-phenyl-propanamide

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
Schistosoma japonicum ko:K01415 endothelin-converting enzyme [EC3.4.24.71], putative 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 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
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
Neospora caninum 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 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
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
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
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
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
Schistosoma mansoni family M13 unassigned peptidase (M13 family) Get druggable targets OG5_127344 All targets in OG5_127344
Onchocerca volvulus 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
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
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

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
Loa Loa (eye worm) hypothetical protein 0.0154 0.0327 0.0327
Echinococcus granulosus tissue type plasminogen activator 0.0504 0.6744 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0504 0.6744 0.6744
Loa Loa (eye worm) hypothetical protein 0.0154 0.0327 0.0327
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0154 0.0327 0.0327
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0154 0.0327 0.0327
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0681 1 1
Onchocerca volvulus 0.0544 0.749 0.749
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0154 0.0327 0.0327
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0154 0.0327 0.0327
Echinococcus multilocularis fibrillin 1 0.0154 0.0327 0.0486
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0504 0.6744 0.5
Schistosoma mansoni hypothetical protein 0.0504 0.6744 0.6744
Echinococcus granulosus laminin 0.0154 0.0327 0.0486
Leishmania major hypothetical protein, conserved 0.0504 0.6744 0.5
Brugia malayi Kringle domain containing protein 0.0504 0.6744 0.6744
Echinococcus multilocularis laminin 0.0154 0.0327 0.0486
Echinococcus granulosus Tolloid protein 1 0.0154 0.0327 0.0486
Loa Loa (eye worm) hypothetical protein 0.0154 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.0154 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.0504 0.6744 0.6744
Onchocerca volvulus Arrow homolog 0.0154 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.0154 0.0327 0.0327
Trypanosoma cruzi hypothetical protein, conserved 0.0504 0.6744 0.5
Loa Loa (eye worm) hypothetical protein 0.0681 1 1
Echinococcus multilocularis Tolloid protein 1 0.0154 0.0327 0.0486
Loa Loa (eye worm) hypothetical protein 0.0681 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0154 0.0327 0.0327
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0154 0.0327 0.0327
Plasmodium falciparum cysteine repeat modular protein 1 0.0504 0.6744 0.5
Toxoplasma gondii kringle domain-containing protein 0.0504 0.6744 1
Onchocerca volvulus 0.0504 0.6744 0.6744
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0681 1 1
Onchocerca volvulus 0.0681 1 1
Mycobacterium ulcerans hypothetical protein 0.0137 0 0.5
Schistosoma mansoni egf-like domain protein 0.0154 0.0327 0.0327
Brugia malayi Protein kinase domain containing protein 0.0504 0.6744 0.6744
Echinococcus multilocularis tissue type plasminogen activator 0.0504 0.6744 1
Brugia malayi Fibulin-1 precursor 0.0154 0.0327 0.0327

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 800 nM In vitro inhibition of enkephalinase purified from rat kidney. ChEMBL. 3897541
IC50 (binding) = 800 nM In vitro inhibition of enkephalinase purified from rat kidney. ChEMBL. 3897541

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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