Detailed information for compound 1412654

Basic information

Technical information
  • TDR Targets ID: 1412654
  • Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl ]-[(4R,5S,6S)-6-ethoxy-5-(3-hydroxypropyl)-4- phenyl-5,6-dihydro-4H-pyran-2-yl]methanone
  • MW: 508.606 | Formula: C29H36N2O6
  • H donors: 1 H acceptors: 2 LogP: 3.71 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCC[C@@H]1[C@@H](OCC)OC(=C[C@H]1c1ccccc1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C29H36N2O6/c1-2-34-29-23(9-6-16-32)24(22-7-4-3-5-8-22)18-27(37-29)28(33)31-14-12-30(13-15-31)19-21-10-11-25-26(17-21)36-20-35-25/h3-5,7-8,10-11,17-18,23-24,29,32H,2,6,9,12-16,19-20H2,1H3/t23-,24-,29-/m0/s1
  • InChiKey: QHFBEQUZSANKSJ-MOMDTQCHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(4R,5S,6S)-6-ethoxy-5-(3-hydroxypropyl)-4-phenyl-5,6-dihydro-4H-pyran-2-yl]methanone
  • SMR000386222
  • DHPC1_003291
  • (4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)((2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-yl)methanone
  • MLS000834529

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
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
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5056 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.003 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0628 0.5
Schistosoma mansoni sensor histidine kinase/response regulator 0.0007 0.0019 0.0037
Onchocerca volvulus 0.0035 0.0307 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.003 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.003 1
Treponema pallidum chemotaxis response regulator (cheY) 0.0007 0.0019 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.0328 0.0578
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0972 1 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0965 0.993 0.993
Trichomonas vaginalis helicase, putative 0.0008 0.003 1
Mycobacterium ulcerans two component transcriptional regulator 0.0972 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.003 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.006 0.0044
Schistosoma mansoni cpg binding protein 0.0037 0.0328 0.0648
Schistosoma mansoni cpg binding protein 0.0035 0.0307 0.0608
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.003 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5056 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.003 1
Schistosoma mansoni cpg binding protein 0.0037 0.0328 0.0648
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.003 1
Mycobacterium ulcerans hypothetical protein 0.0965 0.993 0.993
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.003 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.003 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.003 1
Wolbachia endosymbiont of Brugia malayi response regulator 0.0007 0.0019 0.5
Treponema pallidum protein-glutamate methylesterase (cheB) 0.0007 0.0019 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0709 0.1403
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0007 0.0019 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0965 0.993 0.993
Wolbachia endosymbiont of Brugia malayi response regulator PleD 0.0007 0.0019 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.003 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.003 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0328 0.0578
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0965 0.993 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0307 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0965 0.993 0.993
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0038 0.0074
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.003 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.003 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0307 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.006 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.003 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.003 1
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0965 0.993 0.993
Mycobacterium ulcerans putative regulatory protein 0.0965 0.993 0.993
Treponema pallidum response regulatory protein (atoC) 0.0007 0.0019 0.5
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0965 0.993 0.993
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.003 1
Chlamydia trachomatis two component regulatory system response regulator/ATPase 0.0007 0.0019 0.5
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0972 1 1
Schistosoma mansoni hypothetical protein 0.0494 0.5056 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8526 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) 5.2213 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 89.1251 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

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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