Detailed information for compound 1436265

Basic information

Technical information
  • TDR Targets ID: 1436265
  • Name: 1,3-benzodioxol-5-yl-(1,4-dioxa-8-azaspiro[4. 5]decan-8-yl)methanone
  • MW: 291.299 | Formula: C15H17NO5
  • H donors: 0 H acceptors: 1 LogP: 1.14 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)OCCO2
  • InChi: 1S/C15H17NO5/c17-14(11-1-2-12-13(9-11)19-10-18-12)16-5-3-15(4-6-16)20-7-8-21-15/h1-2,9H,3-8,10H2
  • InChiKey: VXQFJTQFYKVHKD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • IVK/1063334
  • 8-(1,3-benzodioxol-5-ylcarbonyl)-1,4-dioxa-8-azaspiro[4.5]decane
  • MLS000065722
  • SMR000080390
  • ZINC01054049
  • SDCCGMLS-0024700.P002

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0722 0.3038 0.4051
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0376 0.0658 0.0885
Mycobacterium ulcerans polyketide synthase 0.0904 0.4285 0.5736
Onchocerca volvulus Fatty acid synthase homolog 0.1675 0.9582 1
Mycobacterium ulcerans thioesterase TesA 0.0774 0.3396 0.4534
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0722 0.3038 0.4051
Mycobacterium ulcerans Type I modular polyketide synthase 0.0904 0.4285 0.5736
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0528 0.1706 0.2292
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0589 0.2124 0.2774
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0292 0.0082 0.011
Toxoplasma gondii type I fatty acid synthase, putative 0.0661 0.262 0.3899
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0722 0.3038 0.4017
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1363 0.7442 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0589 0.2124 0.2815
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0868 0.404 0.3978
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0961 0.4682 0.6271
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0734 0.3122 0.4196
Mycobacterium tuberculosis Probable thioesterase TesA 0.0774 0.3396 0.4563
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0589 0.2124 0.2815
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1363 0.7442 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0901 0.4264 0.573
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0286 0.004 0.0053
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0961 0.4682 0.6291
Mycobacterium leprae Polyketide synthase Pks13 0.1363 0.7442 1
Brugia malayi AMP-binding enzyme family protein 0.0868 0.404 0.404
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0961 0.4682 0.6291
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0904 0.4285 0.4285
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0961 0.4682 0.625
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0904 0.4285 0.5758
Mycobacterium ulcerans Type I modular polyketide synthase 0.0904 0.4285 0.5736
Brugia malayi AMP-binding enzyme family protein 0.0286 0.004 0.004
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0901 0.4264 0.573
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0904 0.4285 0.5736
Mycobacterium ulcerans polyketide synthase 0.0961 0.4682 0.6271
Leishmania major hypothetical protein, conserved 0.028 0 0.5
Onchocerca volvulus 0.1617 0.9186 0.9285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0961 0.4682 0.6271
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0294 0.0097 0.013
Schistosoma mansoni methyltransferase-related 0.028 0 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0961 0.4682 0.625
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0667 0.2662 0.3577
Mycobacterium ulcerans thioesterase 0.0774 0.3396 0.4534
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0904 0.4285 0.5711
Trichomonas vaginalis conserved hypothetical protein 0.028 0 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0904 0.4285 0.5711
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0774 0.3396 0.4502
Loa Loa (eye worm) fatty acid synthase 0.0917 0.4375 0.4417
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0603 0.2218 0.2707
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0961 0.4682 0.6291
Loa Loa (eye worm) hypothetical protein 0.0495 0.1479 0.0613
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0904 0.4285 0.5758
Toxoplasma gondii type I fatty acid synthase, putative 0.0961 0.4682 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0904 0.4285 0.5736
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0868 0.404 0.5429
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0961 0.4682 0.625
Mycobacterium ulcerans polyketide synthase Pks13 0.1363 0.7442 1
Giardia lamblia Methyltransferase like 2 0.028 0 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0904 0.4285 0.5758
Loa Loa (eye worm) hypothetical protein 0.1536 0.8625 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0292 0.0082 0.0057

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) = 1.7783 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 25.1189 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) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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