Detailed information for compound 1413690

Basic information

Technical information
  • TDR Targets ID: 1413690
  • Name: 5-(2-methyl-1,3-dioxolan-2-yl)-3-phenyl-2,1-b enzoxazole
  • MW: 281.306 | Formula: C17H15NO3
  • H donors: 0 H acceptors: 1 LogP: 2.97 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1(OCCO1)c1ccc2c(c1)c(on2)c1ccccc1
  • InChi: 1S/C17H15NO3/c1-17(19-9-10-20-17)13-7-8-15-14(11-13)16(21-18-15)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
  • InChiKey: NPRKPMGGWYKYRS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(2-methyl-1,3-dioxolan-2-yl)-3-phenyl-anthranil
  • Oprea1_614663
  • AG-205/36866037
  • Oprea1_417080
  • 5-(2-Methyl-[1,3]dioxolan-2-yl)-3-phenyl-benzo[c]isoxazole
  • MLS000029166
  • SMR000008929
  • TimTec1_000615
  • A1453/0064146
  • ZINC00049191

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1) Human immunodeficiency virus type 1 Tat protein Starlite/ChEMBL No references
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
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis squamous cell carcinoma antigen Human immunodeficiency virus type 1 Tat protein   86 aa 79 aa 30.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis vesicular acetylcholine transporter 0.1414 0.694 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1414 0.694 0.5
Loa Loa (eye worm) hypothetical protein 0.0979 0.4282 0.425
Schistosoma mansoni vesicular acetylcholine transporter 0.1414 0.694 0.5
Brugia malayi Serotonin receptor 0.0476 0.1209 0.116
Brugia malayi vesicular acetylcholine transporter unc-17 0.1414 0.694 0.6923
Trypanosoma brucei C-8 sterol isomerase, putative 0.1915 1 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1414 0.694 0.6923
Leishmania major C-8 sterol isomerase-like protein 0.1915 1 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1915 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1915 1 1
Echinococcus granulosus vesicular acetylcholine transporter 0.1414 0.694 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 2.871 uM PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.7079 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) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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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