Detailed information for compound 1304758

Basic information

Technical information
  • TDR Targets ID: 1304758
  • Name: [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobut an-2-yl] 2-(benzoylamino)-2-phenylacetate
  • MW: 421.446 | Formula: C23H23N3O5
  • H donors: 2 H acceptors: 4 LogP: 3.83 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)Nc1noc(c1)C)OC(=O)C(c1ccccc1)NC(=O)c1ccccc1
  • InChi: 1S/C23H23N3O5/c1-3-18(22(28)24-19-14-15(2)31-26-19)30-23(29)20(16-10-6-4-7-11-16)25-21(27)17-12-8-5-9-13-17/h4-14,18,20H,3H2,1-2H3,(H,25,27)(H,24,26,28)
  • InChiKey: BSWHFFXLKFKORZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(5-methylisoxazol-3-yl)carbamoyl]propyl 2-(benzoylamino)-2-phenyl-acetate
  • 2-[(oxo-phenylmethyl)amino]-2-phenylacetic acid 1-[[(5-methyl-3-isoxazolyl)amino]-oxomethyl]propyl ester
  • 2-(benzoylamino)-2-phenyl-acetic acid 1-[(5-methylisoxazol-3-yl)carbamoyl]propyl ester
  • [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxo-butan-2-yl] 2-phenyl-2-(phenylcarbonylamino)ethanoate
  • STK119542
  • MLS000112532
  • SMR000108445

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica phospholipase D, putative 0.3295 1 1
Echinococcus granulosus phospholipase D 0.2911 0.8726 0.8562
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0528 0.0828 0.5
Onchocerca volvulus Putative phospholipase D 0.0622 0.1139 0.5
Loa Loa (eye worm) hypothetical protein 0.0622 0.1139 0.042
Trypanosoma cruzi cardiolipin synthetase, putative 0.1149 0.2888 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0528 0.0828 0.5
Loa Loa (eye worm) hypothetical protein 0.2146 0.6191 0.7225
Chlamydia trachomatis phospholipase D superfamily protein 0.0528 0.0828 0.5
Brugia malayi Phospholipase D. Active site motif family protein 0.1149 0.2888 0.2246
Plasmodium vivax phosphatidylglycerophosphate synthase, putative 0.0528 0.0828 0.5
Echinococcus multilocularis phospholipase D 0.2911 0.8726 0.8562
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0528 0.0828 0.5
Entamoeba histolytica phospholipase D, putative 0.3295 1 1
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0528 0.0828 0.5
Wolbachia endosymbiont of Brugia malayi cardiolipin synthase 0.0528 0.0828 0.5
Loa Loa (eye worm) hypothetical protein 0.2146 0.6191 0.7225
Loa Loa (eye worm) phospholipase D 0.0622 0.1139 0.042
Echinococcus multilocularis phospholipase D1 0.3295 1 1
Toxoplasma gondii phospholipase D active site domain-containing protein 0.1149 0.2888 0.5
Echinococcus granulosus phospholipase D1 0.3295 1 1
Chlamydia trachomatis phospholipase D superfamily protein 0.0528 0.0828 0.5
Trypanosoma brucei cardiolipin synthetase 0.1149 0.2888 1
Loa Loa (eye worm) hypothetical protein 0.2767 0.8252 1
Trypanosoma brucei cardiolipin synthetase, putative 0.1149 0.2888 1
Plasmodium falciparum mitochondrial cardiolipin synthase, putative 0.0528 0.0828 0.5
Leishmania major phosphatidylglycerophosphate synthase, putative 0.0622 0.1139 1
Brugia malayi Phospholipase D. Active site motif family protein 0.0622 0.1139 0.034
Plasmodium falciparum phosphatidylglycerophosphate synthase 0.0528 0.0828 0.5
Loa Loa (eye worm) hypothetical protein 0.2767 0.8252 1
Plasmodium vivax cardiolipin synthetase, putative 0.0528 0.0828 0.5
Trypanosoma cruzi cardiolipin synthetase, putative 0.1149 0.2888 0.5
Schistosoma mansoni phospholipase D 0.3295 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.6109 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 5.6234 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) 5.8048 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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