Detailed information for compound 952751

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.373 | Formula: C16H16N2O6S
  • H donors: 3 H acceptors: 6 LogP: 1.15 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)CN(S(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)O
  • InChi: 1S/C16H16N2O6S/c19-15(17-22)10-18(11-16(20)21)25(23,24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,22H,10-11H2,(H,17,19)(H,20,21)
  • InChiKey: LRDFMZBTXMOTAT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0881 0.3692 0.5
Plasmodium falciparum peptide deformylase 0.231 1 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.231 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0065 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0881 0.3692 0.5
Mycobacterium ulcerans peptide deformylase 0.231 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0065 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0065 1
Trypanosoma brucei Polypeptide deformylase 1 0.0881 0.3692 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0881 0.3692 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.231 1 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0065 1
Trypanosoma brucei Peptide deformylase 2 0.0881 0.3692 0.5
Toxoplasma gondii hypothetical protein 0.231 1 1
Plasmodium vivax peptide deformylase, putative 0.231 1 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0881 0.3692 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.231 1 0.5
Treponema pallidum polypeptide deformylase (def) 0.231 1 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0881 0.3692 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 150 uM Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nitrobenzylamide as substrate after 15 mins ChEMBL. 25462250
IC50 (binding) = 241 uM Inhibition of Pseudomonas aeruginosa pseudolysin using Mca-Arg-Pro-Pro-Gly-Phe-Ser-Ala-Phe-Lys-(Dnp)-OH as substrate after 1 hr by fluorescence assay in presence of Brij-35 ChEMBL. 25462250

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

No literature references available for this target.

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