Detailed information for compound 268508

Basic information

Technical information
  • TDR Targets ID: 268508
  • Name: (2R)-N-[(2S)-1-(4-acetamidophenyl)-3,3-dimeth yl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino] methyl]hexanamide
  • MW: 419.515 | Formula: C22H33N3O5
  • H donors: 3 H acceptors: 5 LogP: 3.4 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)c1ccc(cc1)NC(=O)C)CN(C=O)O
  • InChi: 1S/C22H33N3O5/c1-6-7-8-17(13-25(30)14-26)21(29)24-20(22(3,4)5)19(28)16-9-11-18(12-10-16)23-15(2)27/h9-12,14,17,20,30H,6-8,13H2,1-5H3,(H,23,27)(H,24,29)/t17-,20-/m1/s1
  • InChiKey: UEGKVENTYLHBKA-YLJYHZDGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-N-[(1S)-1-(4-acetamidobenzoyl)-2,2-dimethyl-propyl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
  • (2R)-N-[(1S)-1-[(4-acetamidophenyl)-oxomethyl]-2,2-dimethylpropyl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
  • (2R)-N-[(2S)-1-(4-acetamidophenyl)-3,3-dimethyl-1-oxo-butan-2-yl]-2-[[hydroxy(methanoyl)amino]methyl]hexanamide
  • (2R)-N-[(2S)-1-(4-acetamidophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[(formyl-hydroxyamino)methyl]hexanamide
  • (2R)-N-[(1S)-1-(4-acetamidobenzoyl)-2,2-dimethyl-propyl]-2-[(formyl-hydroxy-amino)methyl]hexanamide
  • (2R)-N-[(1S)-1-[(4-acetamidophenyl)-oxomethyl]-2,2-dimethylpropyl]-2-[(formyl-hydroxyamino)methyl]hexanamide
  • (2R)-N-[(2S)-1-(4-acetamidophenyl)-3,3-dimethyl-1-oxo-butan-2-yl]-2-[(hydroxy-methanoyl-amino)methyl]hexanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli peptide deformylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Neospora caninum Peptide deformylase, related Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium vivax peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Toxoplasma gondii hypothetical protein Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium ulcerans peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) Get druggable targets OG5_128237 All targets in OG5_128237
Chlamydia trachomatis peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium falciparum peptide deformylase Get druggable targets OG5_128237 All targets in OG5_128237
Treponema pallidum polypeptide deformylase (def) Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium yoelii polypeptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium berghei peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Plasmodium knowlesi peptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
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
Trypanosoma brucei cytidine deaminase 0.0526 1 1
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0526 1 1
Onchocerca volvulus 0.0526 1 0.5
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0526 1 1
Mycobacterium ulcerans cytidine deaminase 0.0526 1 1
Echinococcus multilocularis cytidine deaminase 0.0526 1 0.5
Plasmodium vivax peptide deformylase, putative 0.0279 0.4111 0.5
Leishmania major cytidine deaminase-like protein 0.0526 1 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0279 0.4111 0.5
Trichomonas vaginalis cytidine deaminase, putative 0.0526 1 0.5
Treponema pallidum polypeptide deformylase (def) 0.0279 0.4111 0.5
Plasmodium falciparum peptide deformylase 0.0279 0.4111 0.5
Trichomonas vaginalis cytidine deaminase, putative 0.0526 1 0.5
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0526 1 1
Entamoeba histolytica cytidine deaminase, putative 0.0526 1 0.5
Trypanosoma cruzi cytidine deaminase-like protein 0.0526 1 1
Onchocerca volvulus 0.0526 1 0.5
Giardia lamblia Cytidine deaminase 0.0526 1 0.5
Chlamydia trachomatis peptide deformylase 0.0279 0.4111 0.5
Echinococcus granulosus cytidine deaminase 0.0526 1 0.5
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0526 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 nM Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme ChEMBL. 14684298
IC50 (binding) = 8 nM Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme ChEMBL. 14684298
MIC (functional) = 3.1 uM Minimum inhibitory concentration required for primary screening against in-house strain of Staphylococcus capitis tested in vitro ChEMBL. 14684298
MIC (functional) = 12 uM Minimum inhibitory concentration required for primary screening against in-house strain of Escherichia coli tested in vitro ChEMBL. 14684298
MIC (functional) = 12 uM Minimum inhibitory concentration required for primary screening against in-house strain of Escherichia coli tested in vitro ChEMBL. 14684298

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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