Detailed information for compound 1277733

Basic information

Technical information
  • TDR Targets ID: 1277733
  • Name: 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N- (5-methyl-1,2-oxazol-3-yl)piperidine-3-carbox amide
  • MW: 368.408 | Formula: C15H20N4O5S
  • H donors: 1 H acceptors: 5 LogP: 0.83 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1onc(c1)NC(=O)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
  • InChi: 1S/C15H20N4O5S/c1-9-7-13(18-23-9)16-15(20)12-5-4-6-19(8-12)25(21,22)14-10(2)17-24-11(14)3/h7,12H,4-6,8H2,1-3H3,(H,16,18,20)
  • InChiKey: JMLRAYQWUARGFY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(3,5-dimethylisoxazol-4-yl)sulfonyl-N-(5-methylisoxazol-3-yl)piperidine-3-carboxamide
  • 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-N-(5-methyl-3-isoxazolyl)-3-piperidinecarboxamide
  • 1-(3,5-dimethylisoxazol-4-yl)sulfonyl-N-(5-methylisoxazol-3-yl)nipecotamide
  • MLS000117025
  • SMR000093979

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Leishmania major beta tubulin 0.0054 0 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0423 0.283 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0423 0.283 0.8872
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0148 0.0716 0.0716
Leishmania major beta tubulin 0.0054 0 0.5
Brugia malayi Eukaryotic aspartyl protease family protein 0.0148 0.0716 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0148 0.0716 0.0716
Leishmania major beta tubulin 0.0054 0 0.5
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0423 0.283 1
Trypanosoma cruzi beta tubulin, putative 0.0054 0 0.5
Leishmania major beta tubulin 0.0054 0 0.5
Brugia malayi aspartic protease BmAsp-2, identical 0.0148 0.0716 1
Plasmodium vivax aspartyl protease, putative 0.0148 0.0716 0.2244
Brugia malayi hypothetical protein 0.0148 0.0716 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0148 0.0716 0.0716
Toxoplasma gondii aspartyl protease ASP3 0.047 0.319 1
Brugia malayi hypothetical protein 0.0148 0.0716 1
Plasmodium falciparum plasmepsin II 0.0423 0.283 0.8872
Plasmodium vivax aspartyl proteinase, putative 0.0148 0.0716 0.2244
Plasmodium falciparum plasmepsin I 0.0423 0.283 0.8872
Brugia malayi Pepsin A precursor 0.0148 0.0716 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0423 0.283 1
Plasmodium falciparum plasmepsin IV 0.0423 0.283 0.8872
Leishmania major beta tubulin 0.0054 0 0.5
Plasmodium falciparum plasmepsin X 0.047 0.319 1
Trypanosoma brucei beta tubulin 0.0054 0 0.5
Plasmodium falciparum plasmepsin IX 0.047 0.319 1
Giardia lamblia Beta tubulin 0.0054 0 0.5
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.123 0.9025 0.9025
Leishmania major beta tubulin 0.0054 0 0.5
Plasmodium falciparum plasmepsin III 0.0148 0.0716 0.2244
Schistosoma mansoni memapsin-2 (A01 family) 0.0548 0.3786 0.3786
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0148 0.0716 0.253
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0224 0.1299 0.1299
Onchocerca volvulus 0.0148 0.0716 0.5
Trypanosoma brucei beta tubulin 0.0054 0 0.5
Leishmania major beta tubulin 0.0054 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0148 0.0716 0.0716
Trypanosoma brucei beta tubulin 0.0054 0 0.5
Plasmodium falciparum plasmepsin VIII, putative 0.0148 0.0716 0.2244
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0148 0.0716 0.0716
Plasmodium vivax aspartyl protease, putative 0.047 0.319 1
Giardia lamblia Beta tubulin 0.0054 0 0.5
Leishmania major beta tubulin 0.0054 0 0.5
Plasmodium falciparum plasmepsin V 0.0148 0.0716 0.2244
Leishmania major beta tubulin 0.0054 0 0.5
Loa Loa (eye worm) aspartyl protease 6 0.0148 0.0716 0.253
Leishmania major beta tubulin 0.0054 0 0.5
Onchocerca volvulus 0.0148 0.0716 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0423 0.283 0.8872
Leishmania major beta tubulin 0.0054 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0423 0.283 0.283
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0148 0.0716 0.0716
Plasmodium vivax plasmepsin V, putative 0.0148 0.0716 0.2244
Leishmania major beta tubulin 0.0054 0 0.5
Leishmania major beta tubulin 0.0054 0 0.5
Entamoeba histolytica tubulin family protein 0.0054 0 0.5
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0148 0.0716 0.2244
Leishmania major beta tubulin 0.0054 0 0.5
Trypanosoma brucei beta tubulin 0.0054 0 0.5
Plasmodium vivax plasmepsin IV, putative 0.0423 0.283 0.8872
Leishmania major beta tubulin 0.0054 0 0.5
Plasmodium vivax aspartyl protease, putative 0.047 0.319 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0716 0.253
Loa Loa (eye worm) hypothetical protein 0.0423 0.283 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0423 0.283 1
Leishmania major beta tubulin 0.0054 0 0.5
Toxoplasma gondii aspartyl protease 0.0148 0.0716 0.2244
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0148 0.0716 0.0716
Brugia malayi aspartic protease BmAsp-1, identical 0.0148 0.0716 1
Leishmania major beta tubulin 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0716 0.253
Schistosoma mansoni cathepsin D (A01 family) 0.1357 1 1
Giardia lamblia Beta tubulin 0.0054 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0148 0.0716 0.0716
Plasmodium falciparum plasmepsin VI 0.0423 0.283 0.8872
Toxoplasma gondii aspartyl protease ASP1 0.0423 0.283 0.8872
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1715 0.5
Plasmodium falciparum plasmepsin VII 0.0148 0.0716 0.2244
Leishmania major beta tubulin 0.0054 0 0.5
Entamoeba histolytica tubulin family protein 0.0054 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.