Detailed information for compound 1270772

Basic information

Technical information
  • TDR Targets ID: 1270772
  • Name: 2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-met hoxyphenyl]methylamino]-2-methylpropan-1-ol h ydrochloride
  • MW: 465.209 | Formula: C19H24BrCl2NO3
  • H donors: 2 H acceptors: 1 LogP: 4.78 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CNC(CO)(C)C)cc(c1OCc1ccc(cc1)Cl)Br.Cl
  • InChi: 1S/C19H23BrClNO3.ClH/c1-19(2,12-23)22-10-14-8-16(20)18(17(9-14)24-3)25-11-13-4-6-15(21)7-5-13;/h4-9,22-23H,10-12H2,1-3H3;1H
  • InChiKey: KSYQDPUSCREOIG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxy-phenyl]methylamino]-2-methyl-propan-1-ol hydrochloride
  • 2-[[3-bromo-4-(4-chlorobenzyl)oxy-5-methoxy-benzyl]amino]-2-methyl-propan-1-ol hydrochloride
  • 2-({3-bromo-4-[(4-chlorobenzyl)oxy]-5-methoxybenzyl}amino)-2-methyl-1-propanol
  • MLS000704185
  • SMR000228873

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Caenorhabditis elegans Protein SKN-1, isoform B Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
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
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.6539 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.012 0.3274 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.012 0.3274 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.012 0.3274 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.012 0.3274 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.012 0.3274 0.5006
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.012 0.3274 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.012 0.3274 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.012 0.3274 0.5006
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.6539 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.5369 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.012 0.3274 0.5006
Onchocerca volvulus 0.0114 0.2996 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.012 0.3274 0.6097
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.6539 1
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.012 0.3274 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.6539 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0707 0.1081
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.012 0.3274 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.012 0.3274 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0707 0.1081
Schistosoma mansoni alpha-glucosidase 0.0169 0.5369 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.012 0.3274 0.5006
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.012 0.3274 0.5006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0707 0.1081
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.012 0.3274 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.6539 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0707 0.1081
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.012 0.3274 0.5006

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 19.5 uM PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 19.7 uM PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 64 uM PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.7943 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) = 0.7943 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) 2.2387 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 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) 13.1154 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) 17.7828 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 112.2018 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
Homo sapiens ChEMBL23
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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