Detailed information for compound 1652183

Basic information

Technical information
  • TDR Targets ID: 1652183
  • Name: tert-butyl N-[(2S)-1-[(2R)-2-(cyclopentylmeth yl)-3-(formyl-hydroxyamino)propanoyl]pyrrolid ine-2-carbonyl]carbamate
  • MW: 411.493 | Formula: C20H33N3O6
  • H donors: 2 H acceptors: 5 LogP: 2.85 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN(C[C@H](C(=O)N1CCC[C@H]1C(=O)NC(=O)OC(C)(C)C)CC1CCCC1)O
  • InChi: 1S/C20H33N3O6/c1-20(2,3)29-19(27)21-17(25)16-9-6-10-23(16)18(26)15(12-22(28)13-24)11-14-7-4-5-8-14/h13-16,28H,4-12H2,1-3H3,(H,21,25,27)/t15-,16+/m1/s1
  • InChiKey: CZSWHORSWAHBIA-CVEARBPZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-(formyl-hydroxy-amino)propanoyl]pyrrolidine-2-carbonyl]carbamate
  • N-[[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-(formyl-hydroxyamino)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]carbamic acid tert-butyl ester
  • N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-(formyl-hydroxy-amino)propanoyl]pyrrolidine-2-carbonyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-(hydroxy-methanoyl-amino)propanoyl]pyrrolidin-2-yl]carbonylcarbamate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) Peptide deformylase Starlite/ChEMBL References
Staphylococcus aureus Peptide deformylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 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
Treponema pallidum polypeptide deformylase (def) 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 vivax peptide deformylase, putative 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
Toxoplasma gondii hypothetical protein 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
Plasmodium yoelii polypeptide deformylase, putative Get druggable targets OG5_128237 All targets in OG5_128237
Mycobacterium ulcerans 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
Wolbachia endosymbiont of Brugia malayi peptide deformylase 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi hypothetical protein Peptide deformylase   183 aa 155 aa 22.6 %
Loa Loa (eye worm) adipor-like receptor Peptide deformylase   203 aa 163 aa 23.9 %
Trichomonas vaginalis abca6, putative Peptide deformylase   183 aa 162 aa 25.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni P2X receptor subunit 0.0543 0.9693 1
Schistosoma mansoni P2X receptor subunit 0.0543 0.9693 1
Toxoplasma gondii hypothetical protein 0.0558 1 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0543 0.9693 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.0708 0.1603
Echinococcus granulosus p2X purinoceptor 4 0.0543 0.9693 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0558 1 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0213 0.287 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0543 0.9693 1
Trypanosoma brucei Peptide deformylase 2 0.0213 0.287 0.5
Treponema pallidum polypeptide deformylase (def) 0.0558 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0213 0.287 0.5
Trypanosoma brucei Polypeptide deformylase 1 0.0213 0.287 0.5
Plasmodium vivax peptide deformylase, putative 0.0558 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0288 0.4416 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0558 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0543 0.9693 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.0708 0.1603
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0288 0.4416 1
Echinococcus multilocularis p2X purinoceptor 4 0.0543 0.9693 1
Plasmodium falciparum peptide deformylase 0.0558 1 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0213 0.287 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0543 0.9693 1
Mycobacterium ulcerans peptide deformylase 0.0558 1 0.5
Schistosoma mansoni P2X receptor subunit 0.0543 0.9693 1
Schistosoma mansoni P2X receptor subunit 0.0543 0.9693 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0213 0.287 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0558 1 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0213 0.287 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.52 nM Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay ChEMBL. 22579486
IC50 (binding) = 3.4 nM Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay ChEMBL. 22579486
Stability (ADMET) = 52 % Metabolic stability of the compound in human blood assessed as compound remaining at 2000 ng/mL after 2 hrs ChEMBL. 22579486

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

No literature references available for this target.

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