Detailed information for compound 1361406

Basic information

Technical information
  • TDR Targets ID: 1361406
  • Name: 10,10-dimethyl-7-(3-nitrophenyl)-8-oxaspiro[5 .5]undecane-9,11-dione
  • MW: 331.363 | Formula: C18H21NO5
  • H donors: 0 H acceptors: 4 LogP: 4.03 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cccc(c1)C1OC(=O)C(C(=O)C21CCCCC2)(C)C
  • InChi: 1S/C18H21NO5/c1-17(2)15(20)18(9-4-3-5-10-18)14(24-16(17)21)12-7-6-8-13(11-12)19(22)23/h6-8,11,14H,3-5,9-10H2,1-2H3
  • InChiKey: IFLNELYLLBRQLV-UHFFFAOYSA-N  

Network

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Synonyms

  • 10,10-dimethyl-7-(3-nitrophenyl)-8-oxaspiro[5.5]undecane-9,11-quinone
  • 4,4-dimethyl-1-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-3,5-dione
  • MLS000677504
  • SMR000271680

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) serotonin transporter b 0.2421 1 1
Loa Loa (eye worm) norepinephrine transporter 0.2421 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.194 0.7399 0.7221
Echinococcus granulosus biogenic amine 5HT receptor 0.0882 0.1673 0.023
Loa Loa (eye worm) hypothetical protein 0.0768 0.1054 0.1054
Schistosoma mansoni amine GPCR 0.1304 0.3954 0.3241
Treponema pallidum sodium- and chloride- dependent transporter 0.2421 1 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1122 0.2969 0.5
Echinococcus multilocularis serotonin receptor 0.0882 0.1673 0.1104
Loa Loa (eye worm) hypothetical protein 0.0882 0.1673 0.1673
Schistosoma mansoni biogenic amine (5HT) receptor 0.0882 0.1673 0.0691
Echinococcus granulosus tm gpcr rhodopsin 0.194 0.7399 0.6949
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.2421 1 1
Loa Loa (eye worm) hypothetical protein 0.2421 1 1
Onchocerca volvulus 0.2421 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2421 1 1
Echinococcus multilocularis serotonin receptor 0.0882 0.1673 0.1104
Loa Loa (eye worm) hypothetical protein 0.1122 0.2969 0.2969
Echinococcus multilocularis serotonin transporter 0.2421 1 1
Leishmania major C-8 sterol isomerase-like protein 0.1122 0.2969 0.5
Loa Loa (eye worm) hypothetical protein 0.0882 0.1673 0.1673
Loa Loa (eye worm) solute carrier family 6 member 4 0.2421 1 1
Echinococcus granulosus serotonin transporter 0.2421 1 1
Loa Loa (eye worm) hypothetical protein 0.2421 1 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.1122 0.2969 0.214
Loa Loa (eye worm) hypothetical protein 0.0768 0.1054 0.1054
Trypanosoma brucei C-8 sterol isomerase, putative 0.1122 0.2969 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.2421 1 1
Brugia malayi Serotonin receptor 0.1063 0.2649 0.1783
Loa Loa (eye worm) hypothetical protein 0.0691 0.0639 0.0639

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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 Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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