Detailed information for compound 50395

Basic information

Technical information
  • TDR Targets ID: 50395
  • Name: N-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)a cetamide
  • MW: 238.263 | Formula: C10H10N2O3S
  • H donors: 3 H acceptors: 3 LogP: 0.21 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)CC1Sc2ccccc2NC1=O
  • InChi: 1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)
  • InChiKey: UKDWCJNGBPZOBU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-oxo-4H-1,4-benzothiazin-2-yl)ethanehydroxamic acid
  • N-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)ethanamide
  • 2-(3-keto-4H-1,4-benzothiazin-2-yl)ethanehydroxamic acid
  • Maybridge1_005023
  • SR-01000639880-1
  • Oprea1_404090
  • 4W-0320

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
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 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
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
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
Plasmodium berghei peptide deformylase, putative 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
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
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
Leishmania major inosine-5-monophosphate dehydrogenase 0.0435 1 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0279 0.6037 0.3152
Trypanosoma brucei Polypeptide deformylase 1 0.0106 0.1671 0.1014
Chlamydia trachomatis peptide deformylase 0.0279 0.6037 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0761 0.0761
Loa Loa (eye worm) hypothetical protein 0.0069 0.0731 0.0731
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0435 1 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0435 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0435 1 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0279 0.6037 0.243
Trypanosoma cruzi GMP reductase 0.0435 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0435 1 1
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0409 0.9345 1
Toxoplasma gondii IMP dehydrogenas 0.0435 1 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.1671 0.1014
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0435 1 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0207 0.4213 0.4195
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0435 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0042 0.003 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.1671 0.1014
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0106 0.1671 0.1014
Loa Loa (eye worm) IMP dehydrogenase 1 0.0435 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.0761 0.0032
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.0761 0.0032
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0435 1 1
Giardia lamblia Hypothetical protein 0.0042 0.003 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0106 0.1671 0.1014
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.0761 0.0032
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0409 0.9345 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0409 0.9345 0.9343
Leishmania major guanosine monophosphate reductase 0.0435 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.007 0.0761 0.0032
Treponema pallidum polypeptide deformylase (def) 0.0279 0.6037 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0435 1 1
Mycobacterium ulcerans peptide deformylase 0.0279 0.6037 0.6025
Leishmania major polypeptide deformylase-like protein, putative 0.0106 0.1671 0.1014
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0229 0.4765 0.0954
Onchocerca volvulus Putative GMP reductase 0.0181 0.3558 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0435 1 1
Trypanosoma brucei Peptide deformylase 2 0.0106 0.1671 0.1014
Trypanosoma brucei GMP reductase 0.0435 1 1
Trypanosoma cruzi GMP reductase 0.0435 1 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0435 1 1
Giardia lamblia Hypothetical protein 0.0042 0.003 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0435 1 1
Loa Loa (eye worm) GMP reductase 0.0181 0.3558 0.3558

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 5 nM Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus ChEMBL. 15006385
IC50 (binding) < 5 nM Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus ChEMBL. 15006385
Ki (binding) > 300 uM Inhibition of Clostridium botulinum BoNT/A light chain (1 to 429 amino acid) using Abz-Thr-dArg-Ile-Asp-Glu-Ala-Asn-Gln-Arg-Ala-Thr-Lys-Nle-Lys(Dnp)-NH2 as substrate after 10 mins by FRET assay ChEMBL. 23545109

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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