Detailed information for compound 1388256

Basic information

Technical information
  • TDR Targets ID: 1388256
  • Name: N-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-8-prop an-2-yl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carb oxamide
  • MW: 388.457 | Formula: C21H28N2O5
  • H donors: 1 H acceptors: 2 LogP: 2.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)C1=C(C)C(=O)OC21CCN(CC2)C(C)C)OC
  • InChi: 1S/C21H28N2O5/c1-13(2)23-10-8-21(9-11-23)18(14(3)20(25)28-21)19(24)22-16-12-15(26-4)6-7-17(16)27-5/h6-7,12-13H,8-11H2,1-5H3,(H,22,24)
  • InChiKey: IBIUMCKSDNEUIR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2,5-dimethoxyphenyl)-8-isopropyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
  • N-(2,5-dimethoxyphenyl)-8-isopropyl-2-keto-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
  • G016-0797
  • NCGC00128009-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0184 0.1242 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1334 0.9886 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0199 0.1357 0.0131
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0184 0.1242 0.5
Schistosoma mansoni immunophilin 0.1349 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1334 0.9886 1
Onchocerca volvulus 0.0187 0.1265 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1349 1 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0184 0.1242 0.5
Trichomonas vaginalis immunophilin, putative 0.1334 0.9886 1
Echinococcus multilocularis tumor protein p63 0.0408 0.2929 0.1926
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1334 0.9886 1
Echinococcus multilocularis fk506 binding protein 0.1334 0.9886 0.9869
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0184 0.1242 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0184 0.1242 0.0972
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0184 0.1242 0.1257
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1334 0.9886 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0184 0.1242 0.0972
Schistosoma mansoni fk506 binding protein 0.0184 0.1242 0.096
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1334 0.9886 1
Leishmania major peptidylprolyl isomerase-like protein 0.1334 0.9886 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1334 0.9886 1
Echinococcus granulosus tumor protein p63 0.0408 0.2929 0.1926
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1334 0.9886 1
Schistosoma mansoni immunophilin 0.1349 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1165 0.8621 0.8425
Trichomonas vaginalis fk506-binding protein, putative 0.1334 0.9886 1
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0184 0.1242 0.1257
Schistosoma mansoni immunophilin 0.1165 0.8621 0.8576
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0184 0.1242 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1165 0.8621 0.8425
Loa Loa (eye worm) FKBP5 protein 0.1334 0.9886 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1334 0.9886 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0184 0.1242 0.5
Loa Loa (eye worm) hypothetical protein 0.0184 0.1242 0.0972
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1334 0.9886 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1334 0.9886 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1337 0.9908 1
Schistosoma mansoni hypothetical protein 0.0184 0.1242 0.096
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1334 0.9886 0.9882
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1349 1 1
Onchocerca volvulus 0.0184 0.1242 0.9822
Loa Loa (eye worm) hypothetical protein 0.1153 0.8529 0.8583
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0184 0.1242 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0184 0.1242 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1334 0.9886 0.9869
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1349 1 1
Onchocerca volvulus 0.006 0.0312 0.2464
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1334 0.9886 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1334 0.9886 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1334 0.9886 0.9974
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0184 0.1242 0.1257
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1334 0.9886 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1334 0.9886 1
Leishmania major fk506-binding protein 1-like protein 0.1334 0.9886 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1334 0.9886 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0184 0.1242 0.0972
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0184 0.1242 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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: 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) = 28.1838 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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.
 
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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