Detailed information for compound 1269522

Basic information

Technical information
  • TDR Targets ID: 1269522
  • Name: 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-thi ophen-2-ylethanone
  • MW: 267.344 | Formula: C13H17NO3S
  • H donors: 0 H acceptors: 1 LogP: 0.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC2(CC1)OCCO2)Cc1cccs1
  • InChi: 1S/C13H17NO3S/c15-12(10-11-2-1-9-18-11)14-5-3-13(4-6-14)16-7-8-17-13/h1-2,9H,3-8,10H2
  • InChiKey: UFMLBKPPNLKNKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-thienyl)ethanone
  • 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-thiophen-2-yl-ethanone
  • IVK/4004258
  • 8-(2-thienylacetyl)-1,4-dioxa-8-azaspiro[4.5]decane
  • MLS000065649
  • SMR000080291

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0173 0.013 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0046 0.3496
Loa Loa (eye worm) hypothetical protein 0.0016 0 0.0011
Schistosoma mansoni hypothetical protein 0.004 0.002 0.1611
Loa Loa (eye worm) hypothetical protein 0.0071 0.0046 0.3496
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0061 0.4885
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0022 0.171
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0071 0.0046 0.3496
Brugia malayi beta-lactamase family protein 0.0071 0.0046 0.3489
Toxoplasma gondii ABC1 family protein 0.0071 0.0046 0.5
Brugia malayi beta-lactamase family protein 0.0071 0.0046 0.3489
Brugia malayi metabotropic glutamate receptor type 2 0.0019 0.0003 0.0226
Loa Loa (eye worm) hypothetical protein 0.0097 0.0067 0.518
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.0067 0.5373
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0028 0.217
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0 0.0011
Echinococcus granulosus expressed conserved protein 0.0091 0.0063 0.4984
Trypanosoma brucei hypothetical protein, conserved 0.0071 0.0046 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0139 0.0102 0.1569
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.0061 0.471
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.0046 0.2287
Brugia malayi hypothetical protein 0.0035 0.0016 0.1253
Loa Loa (eye worm) hypothetical protein 0.0173 0.013 1
Schistosoma mansoni hypothetical protein 0.004 0.002 0.1611
Loa Loa (eye worm) glutamate receptor 0.004 0.002 0.153
Leishmania major hypothetical protein, conserved 0.0071 0.0046 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0061 0.4885
Echinococcus granulosus beta LACTamase domain containing family member 0.0071 0.0046 0.3623
Brugia malayi Metabotropic glutamate receptor precursor. 0.004 0.002 0.152
Echinococcus granulosus Niemann Pick C1 protein 0.0139 0.0102 0.8126
Onchocerca volvulus 0.0071 0.0046 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0028 0.2113
Trichomonas vaginalis esterase, putative 0.0071 0.0046 0.2287
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0022 0.1657
Brugia malayi CHE-14 protein 0.0042 0.0022 0.1647
Mycobacterium ulcerans AcrR family transcriptional regulator 1.2082 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0022 0.171
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.0046 0.2287
Schistosoma mansoni hypothetical protein 0.0167 0.0125 1
Echinococcus granulosus geminin 0.0167 0.0125 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0071 0.0046 0.0699
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.0046 0.3623
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.0046 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0451 0.0361 0.0316
Mycobacterium ulcerans TetR family transcriptional regulator 1.2082 1 1
Schistosoma mansoni hypothetical protein 0.004 0.002 0.1611
Echinococcus multilocularis expressed conserved protein 0.0091 0.0063 0.0962
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0045 0.0024 0.1938
Mycobacterium ulcerans transcriptional regulator 1.2082 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.0046 0.2287
Loa Loa (eye worm) hypothetical protein 0.0042 0.0022 0.1657
Schistosoma mansoni metabotropic glutamate receptor 0.0019 0.0003 0.0235
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0028 0.2179
Loa Loa (eye worm) hypothetical protein 0.0034 0.0015 0.1176
Echinococcus granulosus metabotropic glutamate receptor 2 0.0033 0.0015 0.1153
Plasmodium vivax hypothetical protein, conserved 0.0071 0.0046 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0029 0.2252
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.0067 0.1037
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.0046 0.2287
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0036 0.0017 0.1283
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0061 0.4885
Loa Loa (eye worm) hypothetical protein 0.0071 0.0046 0.3496
Schistosoma mansoni metabotropic glutamate receptor 0.0033 0.0015 0.1153
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0061 0.4885
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0016 0.1302
Schistosoma mansoni hypothetical protein 0.0035 0.0016 0.1302
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.0046 0.3623
Trichomonas vaginalis conserved hypothetical protein 0.0168 0.0126 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0016 0.1302
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.0067 1
Onchocerca volvulus 0.0071 0.0046 0.5
Schistosoma mansoni hypothetical protein 0.004 0.002 0.1611
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.0061 0.4704
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0022 0.033
Schistosoma mansoni hypothetical protein 0.0167 0.0125 1
Onchocerca volvulus 0.0071 0.0046 0.5
Loa Loa (eye worm) hypothetical protein 0.0071 0.0046 0.3496
Loa Loa (eye worm) hypothetical protein 0.005 0.0028 0.2179
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0033 0.0015 0.0223
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0071 0.0046 0.3489
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0049 0.0028 0.0422
Echinococcus granulosus metabotropic glutamate receptor 5 0.0049 0.0028 0.2184
Loa Loa (eye worm) hypothetical protein 0.0071 0.0046 0.3496
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0061 0.4885
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0061 0.0943
Loa Loa (eye worm) hypothetical protein 0.0071 0.0046 0.3496
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.0046 0.5
Echinococcus multilocularis protein dispatched 1 0.0048 0.0026 0.0405
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0028 0.217
Loa Loa (eye worm) beta-lactamase 0.0071 0.0046 0.3496
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0015 0.1166
Echinococcus multilocularis geminin 0.0167 0.0125 0.193
Brugia malayi beta-lactamase 0.0071 0.0046 0.3489
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.0067 0.5174
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.0046 0.2287
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 1.2082 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0061 0.0943
Echinococcus multilocularis protein patched 0.0042 0.0022 0.033
Schistosoma mansoni hypothetical protein 0.0034 0.0015 0.121
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0016 0.0251
Schistosoma mansoni patched 1 0.0042 0.0022 0.171
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0799 0.0649 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.0069 0.5472

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 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) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.