Detailed information for compound 669048

Basic information

Technical information
  • TDR Targets ID: 669048
  • Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl ]-(3,4-dimethylphenyl)methanone
  • MW: 352.427 | Formula: C21H24N2O3
  • H donors: 0 H acceptors: 1 LogP: 3.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1)C)C)N1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C21H24N2O3/c1-15-3-5-18(11-16(15)2)21(24)23-9-7-22(8-10-23)13-17-4-6-19-20(12-17)26-14-25-19/h3-6,11-12H,7-10,13-14H2,1-2H3
  • InChiKey: ZBDOGPVNOUJXPV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-(3,4-dimethylphenyl)methanone
  • (4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,4-dimethyl-phenyl)-methanone
  • BAS 03033049
  • ST044064
  • EU-0009611
  • Oprea1_269489
  • MLS001203730
  • SMR000518083
  • Oprea1_812709

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0233 0.0098
Loa Loa (eye worm) cytochrome P450 family protein 0.002 0.078 0.078
Brugia malayi Cytochrome P450 family protein 0.005 0.2939 0.2841
Brugia malayi nuclear hormone receptor 0.0012 0.0233 0.0098
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0233 0.0098
Loa Loa (eye worm) hypothetical protein 0.0012 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0012 0.0233 0.0233
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0233 0.0098
Loa Loa (eye worm) hypothetical protein 0.0012 0.0233 0.0233
Echinococcus multilocularis lamin dm0 0.0027 0.1269 0.1148
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.2487 0.6665
Schistosoma mansoni lamin 0.0027 0.1269 0.1148
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0233 0.0098
Loa Loa (eye worm) hypothetical protein 0.0027 0.1269 0.1269
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.3663 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0233 0.0098
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0233 0.0233
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0233 0.0098
Onchocerca volvulus 0.0027 0.1269 1
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0233 0.0101
Brugia malayi TAR-binding protein 0.0067 0.4137 0.4057
Brugia malayi RNA binding protein 0.0067 0.4137 0.4057
Trypanosoma cruzi cytochrome P450, putative 0.002 0.078 1
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0381 0.0248
Echinococcus granulosus histone acetyltransferase KAT2B 0.0144 0.9702 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0233 0.0098
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.3663 0.3575
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2631 0.2608
Brugia malayi Cytochrome P450 family protein 0.002 0.078 0.0652
Leishmania major cytochrome p450-like protein 0.002 0.078 0.1824
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2631 0.2529
Echinococcus granulosus intermediate filament protein 0.0027 0.1269 0.1184
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.002 0.078 0.1824
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0233 0.0098
Loa Loa (eye worm) cytochrome P450 0.0011 0.0136 0.0136
Echinococcus granulosus tar DNA binding protein 0.0067 0.4137 0.4183
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2631 0.2608
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0233 0.0098
Brugia malayi steroid hormone receptor 0.0012 0.0233 0.0098
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.2226 0.5
Brugia malayi Cytochrome P450 family protein 0.002 0.078 0.0652
Echinococcus multilocularis musashi 0.0027 0.1269 0.1148
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.028 0.0145
Loa Loa (eye worm) intermediate filament protein 0.0027 0.1269 0.1269
Loa Loa (eye worm) hypothetical protein 0.0012 0.0233 0.0233
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0233 0.0233
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0233 0.0098
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.3663 0.3575
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0233 0.0101
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2631 0.2529
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0233 0.0098
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4137 0.4057
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0233 0.0233
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.2487 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4137 0.4057
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0233 0.0101
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.1269 0.1148
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3663 1
Trypanosoma brucei cytochrome P450, putative 0.002 0.078 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0233 0.0098
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.2631 0.2631
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0233 0.0098
Loa Loa (eye worm) hypothetical protein 0.0026 0.1234 0.1234
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3663 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0233 0.0233
Loa Loa (eye worm) RNA binding protein 0.0067 0.4137 0.4137
Loa Loa (eye worm) hypothetical protein 0.0012 0.0245 0.0245
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0233 0.0098
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0233 0.0233
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.2487 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0233 0.0101
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0233 0.0098
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0233 0.0098
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0233 0.0098
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.2487 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.2487 0.2457
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0233 0.0098
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0233 0.0098
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.4137 0.4137
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0233 0.0101
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0233 0.0098
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.2226 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0233 0.0098
Echinococcus multilocularis lamin 0.0027 0.1269 0.1148
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4137 0.4057
Loa Loa (eye worm) hypothetical protein 0.0013 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0012 0.0233 0.0233
Onchocerca volvulus 0.0027 0.1269 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2631 0.2529
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0233 0.0098
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2631 0.2529
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0233 0.0233
Mycobacterium leprae putative cytochrome p450 0.0011 0.0136 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.3663 0.3575
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0381 0.0381
Echinococcus granulosus lamin dm0 0.0027 0.1269 0.1184
Loa Loa (eye worm) hypothetical protein 0.0012 0.0245 0.0245
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0233 0.0101
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0233 0.0098
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.028 0.015
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0233 0.0098
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.2226 0.5
Loa Loa (eye worm) CYP4Cod1 0.002 0.078 0.078
Loa Loa (eye worm) cytochrome P450 family protein 0.002 0.078 0.078
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0233 0.0101
Brugia malayi ecdysteroid receptor 0.0012 0.0233 0.0098
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.2631 0.2529
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.4137 0.4057
Trypanosoma cruzi cytochrome P450, putative 0.002 0.078 1
Loa Loa (eye worm) TAR-binding protein 0.0067 0.4137 0.4137
Loa Loa (eye worm) hypothetical protein 0.0012 0.0233 0.0233
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.1269 0.1269
Loa Loa (eye worm) cytochrome P450 family protein 0.005 0.2939 0.2939
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3663 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.2487 0.6665
Mycobacterium leprae Conserved hypothetical protein 0.0011 0.0136 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0233 0.0098
Echinococcus multilocularis tar DNA binding protein 0.0067 0.4137 0.4057
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0233 0.0233
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0233 0.0098
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.3663 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0233 0.0098
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0233 0.0098
Brugia malayi intermediate filament protein 0.0027 0.1269 0.1148
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0148 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0233 0.0098
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0233 0.0233
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.3663 0.3687
Brugia malayi nuclear receptor NHR-88 0.0012 0.0233 0.0098
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0233 0.0098
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0148 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0233 0.0098
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0233 0.0101
Schistosoma mansoni lamin 0.0027 0.1269 0.1148
Loa Loa (eye worm) acetyltransferase 0.0148 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0233 0.0101
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0233 0.0098
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0233 0.0098
Loa Loa (eye worm) hypothetical protein 0.0012 0.0233 0.0233
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0233 0.0098
Loa Loa (eye worm) hypothetical protein 0.0012 0.0233 0.0233
Schistosoma mansoni intermediate filament proteins 0.0027 0.1269 0.1148
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2631 0.2529
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0233 0.0098
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4137 0.4057
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4137 0.4057
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0233 0.0098
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.3663 1
Schistosoma mansoni coup transcription factor 0.0012 0.0233 0.0098
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0233 0.0098
Echinococcus granulosus lamin 0.0027 0.1269 0.1184

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1042 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) 4.6535 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 100 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

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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