Detailed information for compound 149963

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.525 | Formula: C20H37N3O4
  • H donors: 2 H acceptors: 4 LogP: 3.62 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1CCC(CC1)C)CN(C=O)O
  • InChi: 1S/C20H37N3O4/c1-6-7-8-16(13-23(27)14-24)18(25)21-17(20(3,4)5)19(26)22-11-9-15(2)10-12-22/h14-17,27H,6-13H2,1-5H3,(H,21,25)/t16-,17-/m1/s1
  • InChiKey: NMZYSGNWGWRGMN-IAGOWNOFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Treponema pallidum polypeptide deformylase (def) 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
Chlamydia trachomatis 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
Plasmodium berghei 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
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
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 tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine 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
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
Echinococcus granulosus acetylcholinesterase 0.0134 0 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0279 1 0.5
Echinococcus granulosus acetylcholinesterase 0.0134 0 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0279 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Plasmodium vivax peptide deformylase, putative 0.0279 1 0.5
Loa Loa (eye worm) carboxylesterase 0.0134 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0134 0 0.5
Brugia malayi Carboxylesterase family protein 0.0134 0 0.5
Treponema pallidum polypeptide deformylase (def) 0.0279 1 0.5
Toxoplasma gondii hypothetical protein 0.0279 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Brugia malayi Carboxylesterase family protein 0.0134 0 0.5
Mycobacterium ulcerans peptide deformylase 0.0279 1 0.5
Plasmodium falciparum peptide deformylase 0.0279 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.0134 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0134 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0134 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0134 0 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0279 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 nM Inhibition concentration against Escherichia coli peptide deformylase. ChEMBL. 12873500
IC50 (binding) = 10 nM Inhibition concentration against Escherichia coli peptide deformylase. ChEMBL. 12873500
MIC (functional) = 50 uM Antibacterial activity against Staphylococcus capitis. ChEMBL. 12873500
MIC (functional) = 100 uM Antibacterial activity against Escherichia coli. ChEMBL. 12873500
MIC (functional) = 100 uM Antibacterial activity against Escherichia coli. ChEMBL. 12873500

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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