Detailed information for compound 36238

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.372 | Formula: C20H18F3N3O
  • H donors: 3 H acceptors: 1 LogP: 3.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NNC(=O)C(c1cccc2c1cccc2)NCc1cccc(c1)C(F)(F)F
  • InChi: 1S/C20H18F3N3O/c21-20(22,23)15-8-3-5-13(11-15)12-25-18(19(27)26-24)17-10-4-7-14-6-1-2-9-16(14)17/h1-11,18,25H,12,24H2,(H,26,27)
  • InChiKey: CHWRKICHTXGKDX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus subsp. aureus Mu50 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
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine 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
Mycobacterium ulcerans peptide deformylase 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 knowlesi 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
Neospora caninum Peptide deformylase, related 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
Treponema pallidum polypeptide deformylase (def) 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
Plasmodium berghei peptide deformylase, putative 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 %
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
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0279 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0279 1 0.5
Treponema pallidum polypeptide deformylase (def) 0.0279 1 0.5
Plasmodium falciparum peptide deformylase 0.0279 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0106 0 0.5
Trypanosoma brucei Peptide deformylase 2 0.0106 0 0.5
Plasmodium vivax peptide deformylase, putative 0.0279 1 0.5
Trypanosoma brucei Polypeptide deformylase 1 0.0106 0 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0279 1 0.5
Mycobacterium ulcerans peptide deformylase 0.0279 1 0.5
Toxoplasma gondii hypothetical protein 0.0279 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.1 uM Inhibition of Peptidyl deformylase (PDF) ChEMBL. 11378353
IC50 (binding) = 4.1 uM Inhibition of Peptidyl deformylase (PDF) ChEMBL. 11378353
MIC (functional) = 32 ug ml-1 Antibacterial activity against Streptococcus pneumoniae (SPNE) 9912 ChEMBL. 11378353
MIC (functional) = 64 ug ml-1 Antibacterial activity against Staphylococcus aureus (SAUR) 9218 ChEMBL. 11378353
MIC (functional) = 128 ug ml-1 Antibacterial activity against Staphylococcus epidermidis (SEPI) 12084 ChEMBL. 11378353
MIC (functional) > 128 ug ml-1 Antibacterial activity against E. coli (ECOL) 6674 ChEMBL. 11378353
MIC (functional) > 128 ug ml-1 Antibacterial activity against E. coli (ECOL) 6674 ChEMBL. 11378353

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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