Detailed information for compound 1354028

Basic information

Technical information
  • TDR Targets ID: 1354028
  • Name: 1,3-benzodioxol-5-yl-[4-hydroxy-4-(4-methoxyp henyl)piperidin-1-yl]methanone
  • MW: 355.384 | Formula: C20H21NO5
  • H donors: 1 H acceptors: 2 LogP: 2.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1ccc2c(c1)OCO2
  • InChi: 1S/C20H21NO5/c1-24-16-5-3-15(4-6-16)20(23)8-10-21(11-9-20)19(22)14-2-7-17-18(12-14)26-13-25-17/h2-7,12,23H,8-11,13H2,1H3
  • InChiKey: OISNISXKLHATLF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1,3-benzodioxol-5-yl-[4-hydroxy-4-(4-methoxyphenyl)-1-piperidyl]methanone
  • 1,3-benzodioxol-5-yl-[4-hydroxy-4-(4-methoxyphenyl)-1-piperidinyl]methanone
  • ZINC01348066
  • Benzo[1,3]dioxol-5-yl-[4-hydroxy-4-(4-methoxy-phenyl)-piperidin-1-yl]-methanone
  • MLS000076329
  • ASN 09061613
  • SMR000000550

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
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 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 1 1
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Brugia malayi nuclear receptor NHR-88 0.0012 1 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 1 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 1 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Onchocerca volvulus 0.0012 1 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 1 1
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0 0.5
Brugia malayi nuclear hormone receptor 0.0012 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 1 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 1 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 1 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 1 0.5
Brugia malayi steroid hormone receptor 0.0012 1 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 1 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 1 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Schistosoma mansoni coup transcription factor 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 0.5
Trichomonas vaginalis ferritin, putative 0.001 0 0.5
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 1 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 1 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 1 1
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 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

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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