Detailed information for compound 1264803

Basic information

Technical information
  • TDR Targets ID: 1264803
  • Name: ethyl 2-[1-[[5-[(3,4-difluorophenoxy)methyl]1 ,2-oxazole-3-carbonyl]amino]cyclohexyl]acetat e
  • MW: 422.422 | Formula: C21H24F2N2O5
  • H donors: 1 H acceptors: 3 LogP: 4.05 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)c1noc(c1)COc1ccc(c(c1)F)F
  • InChi: 1S/C21H24F2N2O5/c1-2-28-19(26)12-21(8-4-3-5-9-21)24-20(27)18-11-15(30-25-18)13-29-14-6-7-16(22)17(23)10-14/h6-7,10-11H,2-5,8-9,12-13H2,1H3,(H,24,27)
  • InChiKey: WKRXRQSVAZKWCC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 2-[1-[[5-[(3,4-difluorophenoxy)methyl]isoxazole-3-carbonyl]amino]cyclohexyl]acetate
  • 2-[1-[[[5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl]-oxomethyl]amino]cyclohexyl]acetic acid ethyl ester
  • 2-[1-[[5-[(3,4-difluorophenoxy)methyl]isoxazole-3-carbonyl]amino]cyclohexyl]acetic acid ethyl ester
  • ethyl 2-[1-[[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]carbonylamino]cyclohexyl]ethanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2153 0.2238
Brugia malayi CXXC zinc finger family protein 0.0035 0.4403 0.4856
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8077 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2153 0.2238
Echinococcus multilocularis cpg binding protein 0.0037 0.4688 0.6015
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2153 0.1704
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0651 0.0651
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7362 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.2153 0.1681
Echinococcus granulosus GPCR family 2 0.0019 0.2153 0.2238
Echinococcus granulosus cpg binding protein 0.0037 0.4688 0.6015
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7362 0.7362
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8077 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2153 0.2238
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8869 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7362 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5335 0.616
Echinococcus multilocularis GPCR, family 2 0.0019 0.2153 0.2238
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0453
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Onchocerca volvulus 0.0035 0.4403 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0453
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7362 0.7362
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7362 0.7362
Loa Loa (eye worm) hypothetical protein 0.006 0.8077 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2153 0.1704
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7362 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8077 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.7362 0.9
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2153 0.1681
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.7362 0.8997
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4403 0.4842
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Schistosoma mansoni cpg binding protein 0.0035 0.4403 0.4403
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2153 0.2238
Schistosoma mansoni hypothetical protein 0.0041 0.5335 0.5335
Loa Loa (eye worm) hypothetical protein 0.0041 0.5335 0.615
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis helicase, putative 0.0008 0.0542 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7362 1
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) 29.0929 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) = 44.6684 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) 44.6684 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 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

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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