Detailed information for compound 1263836

Basic information

Technical information
  • TDR Targets ID: 1263836
  • Name: 5-hydroxy-5-methyl-2-phenyl-1,2-oxazolidin-3- one
  • MW: 193.199 | Formula: C10H11NO3
  • H donors: 1 H acceptors: 2 LogP: 0.7 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(ON1c1ccccc1)(C)O
  • InChi: 1S/C10H11NO3/c1-10(13)7-9(12)11(14-10)8-5-3-2-4-6-8/h2-6,13H,7H2,1H3
  • InChiKey: YQKIAPVBOXASPE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-hydroxy-5-methyl-2-phenyl-isoxazolidin-3-one
  • 5-hydroxy-5-methyl-2-phenyl-3-isoxazolidinone
  • ChemDiv2_001391
  • 5-hydroxy-5-methyl-2-phenylisoxazolidin-3-one
  • MLS000085194
  • SMR000019734

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0092 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.0059 0.0059
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0094 0.0059 0.0081
Onchocerca volvulus 0.0092 0 0.5
Schistosoma mansoni hypothetical protein 0.0193 0.311 0.3828
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0325 0.7201 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0193 0.311 0.5
Loa Loa (eye worm) CYP4Cod1 0.0415 1 1
Onchocerca volvulus 0.0092 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0282 0.5873 0.5873
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0325 0.7201 0.7201
Onchocerca volvulus 0.0092 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0355 0.8125 1
Onchocerca volvulus 0.0092 0 0.5
Schistosoma mansoni cytochrome P450 0.0193 0.311 0.3828
Onchocerca volvulus 0.0092 0 0.5
Onchocerca volvulus 0.0092 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0415 1 1
Trypanosoma brucei cytochrome P450, putative 0.0415 1 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.4035 0.4035
Brugia malayi cytochrome P450 0.0193 0.311 0.311
Onchocerca volvulus 0.0092 0 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0094 0.0059 0.0059
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0415 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0094 0.0059 0.0081
Mycobacterium leprae Conserved hypothetical protein 0.0193 0.311 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0094 0.0059 0.0072
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0325 0.7201 0.7201
Trypanosoma cruzi cytochrome P450, putative 0.0415 1 1
Onchocerca volvulus 0.0092 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0239 0.4537 0.4537
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0303 0.654 0.5
Onchocerca volvulus 0.0092 0 0.5
Loa Loa (eye worm) cytochrome P450 0.0193 0.311 0.311
Onchocerca volvulus Neuropeptide F receptor homolog 0.0092 0 0.5
Echinococcus granulosus voltage gated potassium channel 0.0094 0.0059 0.0081
Onchocerca volvulus 0.0092 0 0.5
Onchocerca volvulus 0.0092 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0239 0.4537 0.4537
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0092 0 0.5
Onchocerca volvulus 0.0092 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0415 1 1
Onchocerca volvulus 0.0092 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0303 0.654 0.5
Onchocerca volvulus 0.0092 0 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0094 0.0059 0.0081
Onchocerca volvulus 0.0092 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5748 1
Schistosoma mansoni voltage-gated potassium channel 0.0355 0.8125 1
Leishmania major cytochrome p450-like protein 0.0415 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0325 0.7201 1
Echinococcus multilocularis 0.0193 0.311 0.4319
Trypanosoma cruzi cytochrome P450, putative 0.0415 1 1
Echinococcus granulosus cytochrome P450 2K1 0.0193 0.311 0.4319
Mycobacterium leprae putative cytochrome p450 0.0193 0.311 0.5
Brugia malayi Cytochrome P450 family protein 0.0193 0.311 0.311
Loa Loa (eye worm) cytochrome P450 family protein 0.0415 1 1
Onchocerca volvulus 0.0092 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0094 0.0059 0.0072

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 10 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 17.7827941 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 22.38721139 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.0586 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 6.3096 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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.

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