Detailed information for compound 1234799

Basic information

Technical information
  • TDR Targets ID: 1234799
  • Name: 3-(4-fluorophenyl)-N-[(4-methylphenyl)methyl] -[1,2]oxazolo[4,5-e]pyrimidin-4-amine
  • MW: 334.347 | Formula: C19H15FN4O
  • H donors: 1 H acceptors: 3 LogP: 4.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)CNc1ncnc2c1c(no2)c1ccc(cc1)F
  • InChi: 1S/C19H15FN4O/c1-12-2-4-13(5-3-12)10-21-18-16-17(14-6-8-15(20)9-7-14)24-25-19(16)23-11-22-18/h2-9,11H,10H2,1H3,(H,21,22,23)
  • InChiKey: VTQWKPXPONMPCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]isoxazolo[4,5-e]pyrimidin-4-amine
  • 3-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-4-isoxazolo[4,5-e]pyrimidinamine
  • [3-(4-fluorophenyl)isoxazolo[4,5-e]pyrimidin-4-yl]-(4-methylbenzyl)amine
  • E899-0186
  • NCGC00126285-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2055 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2055 0.2055
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2055 0.2234
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2055 0.5
Brugia malayi hypothetical protein 0.0043 0.2055 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.9197 0.9197
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2055 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.9197 1
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2055 0.2055
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.2055 0.2055
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Schistosoma mansoni hypothetical protein 0.0152 0.9197 0.9197
Entamoeba histolytica hypothetical protein 0.0043 0.2055 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0891 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 5.0119 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
Potency (functional) 5.8048 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) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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