Detailed information for compound 1443038

Basic information

Technical information
  • TDR Targets ID: 1443038
  • Name: 1-[2-(4-fluorophenyl)-4-phenylsulfonyl-1,3-ox azol-5-yl]azepane
  • MW: 400.466 | Formula: C21H21FN2O3S
  • H donors: 0 H acceptors: 3 LogP: 4.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1oc(c(n1)S(=O)(=O)c1ccccc1)N1CCCCCC1
  • InChi: 1S/C21H21FN2O3S/c22-17-12-10-16(11-13-17)19-23-20(28(25,26)18-8-4-3-5-9-18)21(27-19)24-14-6-1-2-7-15-24/h3-5,8-13H,1-2,6-7,14-15H2
  • InChiKey: SIJVJOPELHCMEE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-(4-fluorophenyl)-4-phenylsulfonyl-oxazol-5-yl]azepane
  • 1-[2-(4-fluorophenyl)-4-phenylsulfonyl-5-oxazolyl]azepane
  • NCGC00102217-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens ataxin 2 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) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
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
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0121 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0352 0.1211
Echinococcus multilocularis geminin 0.0168 0.181 0.181
Loa Loa (eye worm) hypothetical protein 0.0101 0.0987 0.3456
Loa Loa (eye worm) hypothetical protein 0.0052 0.038 0.1312
Echinococcus multilocularis zinc finger protein 0.0024 0.0037 0.0037
Schistosoma mansoni zinc finger protein 0.0024 0.0037 0.0037
Brugia malayi Pre-SET motif family protein 0.0251 0.2839 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0444 0.0444
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0082 0.0082
Plasmodium vivax SET domain protein, putative 0.0036 0.019 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0281 0.0281
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.019 0.019
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.019 0.019
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0082 0.0082
Onchocerca volvulus 0.0286 0.3266 1
Brugia malayi Bromodomain containing protein 0.0046 0.0316 0.0731
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0444 0.0444
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0101 0.0987 0.0987
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.0185 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3266 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.0444 0.0444
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0185 0.0185
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0121 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0101 0.0987 0.0987
Brugia malayi Pre-SET motif family protein 0.0036 0.019 0.027
Echinococcus granulosus zinc finger protein 0.0024 0.0037 0.0037
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0121 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0174 0.0174
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0101 0.0987 0.3197
Entamoeba histolytica hypothetical protein 0.0036 0.0185 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0121 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.0687 0.0687
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2839 1
Brugia malayi hypothetical protein 0.003 0.0121 0.0016
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0082 0.0082
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0281 0.0281
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0185 0.0185
Schistosoma mansoni hypothetical protein 0.0025 0.0053 0.0053
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0121 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0185 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0101 0.0987 0.0987
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.0444 0.0444
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.019 0.019
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0101 0.0987 0.3197
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0185 0.0185
Entamoeba histolytica hypothetical protein 0.0036 0.0185 0.5
Echinococcus granulosus geminin 0.0168 0.181 0.181
Schistosoma mansoni hypothetical protein 0.0036 0.0185 0.0185
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0053 0.0156
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.019 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0444 0.1535
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0634 0.0634
Echinococcus granulosus FTZ F1 alpha 0.0401 0.4675 0.4675
Schistosoma mansoni hypothetical protein 0.0168 0.181 0.181
Brugia malayi Bromodomain containing protein 0.0091 0.0861 0.2734
Loa Loa (eye worm) hypothetical protein 0.003 0.0121 0.0396
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0101 0.0987 0.0987
Brugia malayi hypothetical protein 0.0036 0.0185 0.0249
Schistosoma mansoni hypothetical protein 0.0168 0.181 0.181
Schistosoma mansoni hypothetical protein 0.0081 0.0741 0.0741
Loa Loa (eye worm) hypothetical protein 0.0046 0.0317 0.1087
Leishmania major hypothetical protein, conserved 0.003 0.0121 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0634 0.0634
Loa Loa (eye worm) hypothetical protein 0.0085 0.0797 0.2786

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 12.5893 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) = 14.1254 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 25.929 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 50.1187 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) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 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

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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