Detailed information for compound 1351907

Basic information

Technical information
  • TDR Targets ID: 1351907
  • Name: 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl) methyl]-4-(4-methoxyphenyl)piperazine
  • MW: 419.312 | Formula: C20H23BrN2O3
  • H donors: 0 H acceptors: 0 LogP: 3.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1cc2OCCOc2cc1Br
  • InChi: 1S/C20H23BrN2O3/c1-24-17-4-2-16(3-5-17)23-8-6-22(7-9-23)14-15-12-19-20(13-18(15)21)26-11-10-25-19/h2-5,12-13H,6-11,14H2,1H3
  • InChiKey: AZNUSCAYZOEZAH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • T5571709

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens EYA transcriptional coactivator and phosphatase 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_129664 All targets in OG5_129664
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Schistosoma mansoni eyes absent homolog Get druggable targets OG5_129664 All targets in OG5_129664
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0085 0.2015 0.1982
Loa Loa (eye worm) hypothetical protein 0.0049 0.0834 0.0795
Schistosoma mansoni hypothetical protein 0.0025 0.0042 0.0042
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0117 0.0739
Loa Loa (eye worm) hypothetical protein 0.0106 0.2701 0.267
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0117 0.0117
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0117 0.0739
Mycobacterium ulcerans glutaminase 0.033 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1193 0.1004
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0644 0.4076
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1193 0.1156
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Trichomonas vaginalis glutaminase, putative 0.033 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0909 0.0871
Loa Loa (eye worm) hypothetical protein 0.0106 0.2701 0.267
Schistosoma mansoni hypothetical protein 0.0041 0.0571 0.0571
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0644 0.4076
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0571 0.0369
Loa Loa (eye worm) hypothetical protein 0.0041 0.0571 0.0532
Schistosoma mansoni bromodomain containing protein 0.0076 0.1722 0.1722
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1193 0.1004
Schistosoma mansoni glutaminase 0.033 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1581 1
Loa Loa (eye worm) glutaminase 0.033 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1581 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0741 0.0702
Schistosoma mansoni eyes absent homolog 0.0106 0.2701 0.2701
Brugia malayi Bromodomain containing protein 0.0046 0.0738 0.0539
Brugia malayi Bromodomain containing protein 0.0091 0.2184 0.2016
Brugia malayi hypothetical protein 0.0106 0.2701 0.2544
Loa Loa (eye worm) hypothetical protein 0.006 0.1193 0.1156

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9953 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 15.104 uM PubChem BioAssay. qHTS for Inhibitors of the Phosphatase Activity of Eya2: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 28.1838 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) 29.081 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) 50.1187 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 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
Homo sapiens 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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