Detailed information for compound 149478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.403 | Formula: C16H27N3O4
  • H donors: 2 H acceptors: 4 LogP: 1.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN(C[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N(C)C)CC#CC)O
  • InChi: 1S/C16H27N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,9-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
  • InChiKey: RCUPYFRNUKRDRN-CHWSQXEVSA-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
Homo sapiens peptide deformylase (mitochondrial) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major polypeptide deformylase-like protein, putative peptide deformylase (mitochondrial) 243 aa 207 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.3795 0.3795
Trypanosoma brucei polo-like protein kinase 0.01 0.2791 0.9176
Treponema pallidum polypeptide deformylase (def) 0.0279 0.9617 0.5
Leishmania major trypanothione reductase 0.005 0.089 0.2925
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0279 0.9617 1
Brugia malayi hypothetical protein 0.016 0.5073 0.5073
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0114 0.3331 0.2797
Brugia malayi serine/threonine-protein kinase plk-2 0.01 0.2791 0.2791
Mycobacterium tuberculosis Probable reductase 0.0114 0.3331 0.2797
Chlamydia trachomatis peptide deformylase 0.0279 0.9617 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.01 0.2791 0.9176
Plasmodium vivax peptide deformylase, putative 0.0279 0.9617 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.2791 0.2105
Trichomonas vaginalis CAMK family protein kinase 0.01 0.2791 0.2105
Brugia malayi Thioredoxin reductase 0.005 0.089 0.089
Echinococcus granulosus geminin 0.0179 0.5813 1
Trypanosoma brucei Peptide deformylase 2 0.0106 0.3041 1
Trichomonas vaginalis glutaminase, putative 0.0289 1 1
Plasmodium falciparum thioredoxin reductase 0.005 0.089 0.0925
Trypanosoma cruzi polo-like protein kinase, putative 0.01 0.2791 0.9176
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.089 0.2925
Schistosoma mansoni serine/threonine protein kinase 0.01 0.2791 0.2061
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.01 0.2791 0.2791
Trichomonas vaginalis CAMK family protein kinase 0.01 0.2791 0.2105
Loa Loa (eye worm) hypothetical protein 0.016 0.5073 0.5073
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.3041 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.3795 0.3795
Mycobacterium tuberculosis Probable dehydrogenase 0.0114 0.3331 0.2797
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0127 0.3816 0.3353
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.01 0.2791 0.9176
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0114 0.3331 0.2797
Echinococcus multilocularis geminin 0.0179 0.5813 1
Trypanosoma brucei trypanothione reductase 0.005 0.089 0.2925
Brugia malayi MH2 domain containing protein 0.0126 0.3795 0.3795
Toxoplasma gondii thioredoxin reductase 0.005 0.089 0.0925
Onchocerca volvulus 0.016 0.5073 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.3041 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.2791 0.2105
Mycobacterium ulcerans glutaminase 0.0289 1 1
Loa Loa (eye worm) glutathione reductase 0.005 0.089 0.089
Brugia malayi glutathione reductase 0.005 0.089 0.089
Trichomonas vaginalis CAMK family protein kinase 0.01 0.2791 0.2105
Leishmania major polypeptide deformylase-like protein, putative 0.0106 0.3041 1
Plasmodium falciparum glutathione reductase 0.005 0.089 0.0925
Plasmodium vivax glutathione reductase, putative 0.005 0.089 0.0925
Schistosoma mansoni glutaminase 0.0289 1 1
Toxoplasma gondii hypothetical protein 0.0279 0.9617 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.01 0.2791 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0127 0.3816 0.3353
Loa Loa (eye worm) glutaminase 2 0.0289 1 1
Schistosoma mansoni hypothetical protein 0.0179 0.5813 0.5389
Plasmodium vivax thioredoxin reductase, putative 0.005 0.089 0.0925
Trichomonas vaginalis CAMK family protein kinase 0.01 0.2791 0.2105
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.01 0.2791 0.3862
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.3041 1
Trypanosoma brucei Polypeptide deformylase 1 0.0106 0.3041 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0127 0.3816 0.0772
Trichomonas vaginalis CAMK family protein kinase 0.01 0.2791 0.2105
Loa Loa (eye worm) thioredoxin reductase 0.005 0.089 0.089
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.3041 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0279 0.9617 0.5
Plasmodium falciparum peptide deformylase 0.0279 0.9617 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0114 0.3331 0.2797
Giardia lamblia Kinase, PLK 0.01 0.2791 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0127 0.3816 0.3353
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0279 0.9617 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0114 0.3331 0.2797
Loa Loa (eye worm) glutaminase 0.0289 1 1
Schistosoma mansoni hypothetical protein 0.0179 0.5813 0.5389
Echinococcus granulosus serine:threonine protein kinase PLK1 0.01 0.2791 0.3862

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Inhibition against Escherichia coli peptide deformylase ChEMBL. 12873499
IC50 (binding) = 30 nM Inhibition against Escherichia coli peptide deformylase ChEMBL. 12873499
MIC (functional) = 50 uM Antibacterial activity against Escherichia coli ChEMBL. 12873499
MIC (functional) = 50 uM Antibacterial activity against Escherichia coli ChEMBL. 12873499
MIC (functional) = 100 uM Antibacterial activity against Staphylococcus capitis ChEMBL. 12873499

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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