Detailed information for compound 416601

Basic information

Technical information
  • TDR Targets ID: 416601
  • Name: N-hydroxy-2-(2-methylpropyl)-N'-[(3-phenoxyph enyl)methyl]propanediamide
  • MW: 356.416 | Formula: C20H24N2O4
  • H donors: 3 H acceptors: 3 LogP: 3.24 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C(C(=O)NCc1cccc(c1)Oc1ccccc1)CC(C)C
  • InChi: 1S/C20H24N2O4/c1-14(2)11-18(20(24)22-25)19(23)21-13-15-7-6-10-17(12-15)26-16-8-4-3-5-9-16/h3-10,12,14,18,25H,11,13H2,1-2H3,(H,21,23)(H,22,24)
  • InChiKey: WLBCVWIAECPTBK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(hydroxycarbamoyl)-4-methyl-N-[(3-phenoxyphenyl)methyl]pentanamide
  • 2-[(hydroxyamino)-oxomethyl]-4-methyl-N-[(3-phenoxyphenyl)methyl]pentanamide
  • 2-(hydroxycarbamoyl)-4-methyl-N-(3-phenoxybenzyl)valeramide
  • N-hydroxy-2-(2-methylpropyl)-N'-[[3-(phenoxy)phenyl]methyl]propanediamide
  • 2-(hydroxycarbamoyl)-4-methyl-N-[[3-(phenoxy)phenyl]methyl]pentanamide
  • 2-[(hydroxyamino)-oxomethyl]-4-methyl-N-[[3-(phenoxy)phenyl]methyl]pentanamide
  • 2-(hydroxycarbamoyl)-4-methyl-N-[3-(phenoxy)benzyl]valeramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Aminopeptidase N Starlite/ChEMBL References
Plasmodium falciparum FcB1/Columbia Zinc aminopeptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Plasmodium knowlesi M1-family alanyl aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Plasmodium yoelii m1-family aminopeptidase Get druggable targets OG5_130542 All targets in OG5_130542
Echinococcus multilocularis aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Plasmodium falciparum M1-family alanyl aminopeptidase Get druggable targets OG5_130542 All targets in OG5_130542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Toxoplasma gondii aminopeptidase n, putative Get druggable targets OG5_130542 All targets in OG5_130542
Cryptosporidium hominis aminopeptidase N Get druggable targets OG5_130542 All targets in OG5_130542
Plasmodium berghei M1-family alanyl aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Neospora caninum hypothetical protein Get druggable targets OG5_130542 All targets in OG5_130542
Toxoplasma gondii aminopeptidase N protein Get druggable targets OG5_130542 All targets in OG5_130542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Cryptosporidium parvum zincin/aminopeptidase N like metalloprotease Get druggable targets OG5_130542 All targets in OG5_130542
Neospora caninum Aminopeptidase N (EC 3.4.11.2), related Get druggable targets OG5_130542 All targets in OG5_130542
Theileria parva alpha-aminoacylpeptide hydrolase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Brugia malayi Peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Onchocerca volvulus Get druggable targets OG5_127217 All targets in OG5_127217
Toxoplasma gondii aminopeptidase N, putative Get druggable targets OG5_130542 All targets in OG5_130542
Babesia bovis aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Plasmodium vivax M1-family alanyl aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Schistosoma japonicum ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 975 aa 29.1 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 28.8 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 988 aa 28.5 %
Onchocerca volvulus Aminopeptidase N   963 aa 893 aa 32.0 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 29.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii aminopeptidase N protein 0.039 0.087 0.5
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.3427 1 0.5
Echinococcus granulosus aminopeptidase N 0.0158 0.0171 0.5
Loa Loa (eye worm) hypothetical protein 0.3427 1 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.0082 0.0082
Plasmodium falciparum M1-family alanyl aminopeptidase 0.039 0.087 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0131 0.0089 0.0089
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1346 0.3745 0.5
Toxoplasma gondii aminopeptidase n, putative 0.039 0.087 0.5
Onchocerca volvulus 0.0158 0.0171 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1346 0.3745 0.5
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1346 0.3745 0.5
Echinococcus multilocularis aminopeptidase N 0.0158 0.0171 0.5
Leishmania major malonyl-coa decarboxylase-like protein 0.1346 0.3745 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.039 0.087 0.5
Toxoplasma gondii aminopeptidase N, putative 0.039 0.087 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 45 nM Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase ChEMBL. 17326615
IC50 (binding) = 45 nM Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase ChEMBL. 17326615
IC50 (binding) = 443 nM Inhibition of pig kidney microsomal APN ChEMBL. 17326615
IC50 (binding) = 443 nM Inhibition of microsomal neural aminopeptidase in pig kidney ChEMBL. 17070058
IC50 (binding) = 443 nM Inhibition of pig kidney microsomal APN ChEMBL. 17326615
IC50 (binding) = 443 nM Inhibition of microsomal neural aminopeptidase in pig kidney ChEMBL. 17070058
Inhibition (binding) = 88 % Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase at 10 uM ChEMBL. 17326615
Inhibition (binding) = 88 % Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase at 10 uM ChEMBL. 17326615
Inhibition (binding) = 96 % Inhibition of pig kidney microsomal APN at 10 uM ChEMBL. 17326615
Inhibition (binding) = 96 % Inhibition of pig kidney microsomal APN at 10 uM ChEMBL. 17326615

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

2 literature references were collected for this gene.

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