Detailed information for compound 1424727

Basic information

Technical information
  • TDR Targets ID: 1424727
  • Name: 1-[(3,4-dimethoxyphenyl)methyl-methylamino]-3 -(4-phenylphenoxy)propan-2-ol
  • MW: 407.502 | Formula: C25H29NO4
  • H donors: 1 H acceptors: 1 LogP: 4.38 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)CN(CC(COc1ccc(cc1)c1ccccc1)O)C
  • InChi: 1S/C25H29NO4/c1-26(16-19-9-14-24(28-2)25(15-19)29-3)17-22(27)18-30-23-12-10-21(11-13-23)20-7-5-4-6-8-20/h4-15,22,27H,16-18H2,1-3H3
  • InChiKey: IFTXFDOVSCKHCK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(3,4-dimethoxyphenyl)methyl-methyl-amino]-3-(4-phenylphenoxy)propan-2-ol
  • 1-[(3,4-dimethoxybenzyl)-methyl-amino]-3-(4-phenylphenoxy)propan-2-ol
  • T5395293

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0144 0.6261 0.6456
Echinococcus granulosus geminin 0.0205 0.9698 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3935 0.3935
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.1923 0.1982
Schistosoma mansoni tar DNA-binding protein 0.0195 0.9181 0.9467
Brugia malayi hypothetical protein 0.0102 0.3935 0.3935
Brugia malayi latrophilin 2 splice variant baaae 0.0144 0.6261 0.6261
Echinococcus granulosus GPCR family 2 0.0066 0.1923 0.1982
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.5067 0.5067
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.1923 0.1982
Schistosoma mansoni hypothetical protein 0.0205 0.9698 1
Echinococcus granulosus tar DNA binding protein 0.0195 0.9181 0.9467
Schistosoma mansoni hypothetical protein 0.0066 0.1923 0.1982
Brugia malayi hypothetical protein 0.0066 0.1897 0.1897
Schistosoma mansoni hypothetical protein 0.0205 0.9698 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.1923 0.1982
Plasmodium vivax ataxin-2 like protein, putative 0.0102 0.3935 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.1923 0.1982
Loa Loa (eye worm) TAR-binding protein 0.0195 0.9181 0.9181
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0046 0.0763 0.0787
Loa Loa (eye worm) hypothetical protein 0.021 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0195 0.9181 0.9181
Schistosoma mansoni hypothetical protein 0.0066 0.1923 0.1982
Echinococcus multilocularis GPCR, family 2 0.0066 0.1923 0.1982
Brugia malayi TAR-binding protein 0.0195 0.9181 0.9181
Trypanosoma cruzi PAB1-binding protein , putative 0.0102 0.3935 1
Leishmania major hypothetical protein, conserved 0.0102 0.3935 1
Schistosoma mansoni tar DNA-binding protein 0.0195 0.9181 0.9467
Brugia malayi MH2 domain containing protein 0.0122 0.5067 0.5067
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.5067 0.5067
Loa Loa (eye worm) RNA binding protein 0.0195 0.9181 0.9181
Echinococcus multilocularis geminin 0.0205 0.9698 1
Trypanosoma brucei PAB1-binding protein , putative 0.0102 0.3935 1
Brugia malayi RNA binding protein 0.0195 0.9181 0.9181
Schistosoma mansoni tar DNA-binding protein 0.0195 0.9181 0.9467
Loa Loa (eye worm) hypothetical protein 0.0066 0.1923 0.1923
Toxoplasma gondii LsmAD domain-containing protein 0.0102 0.3935 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0102 0.3935 1
Brugia malayi Steroid receptor seven-up type 2 0.0097 0.3637 0.3637
Plasmodium falciparum ataxin-2 like protein, putative 0.0102 0.3935 1
Brugia malayi Latrophilin receptor protein 2 0.0066 0.1923 0.1923
Schistosoma mansoni hypothetical protein 0.0046 0.0763 0.0787
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.1923 0.1923
Schistosoma mansoni tar DNA-binding protein 0.0195 0.9181 0.9467
Echinococcus multilocularis tar DNA binding protein 0.0195 0.9181 0.9467
Plasmodium falciparum ataxin-2 like protein, putative 0.0102 0.3935 1
Loa Loa (eye worm) nuclear hormone receptor 0.0092 0.3346 0.3346
Loa Loa (eye worm) hypothetical protein 0.0144 0.6261 0.6261
Schistosoma mansoni hypothetical protein 0.0066 0.1923 0.1982
Loa Loa (eye worm) hypothetical protein 0.0092 0.3377 0.3377
Brugia malayi RNA recognition motif domain containing protein 0.0195 0.9181 0.9181
Schistosoma mansoni hypothetical protein 0.0066 0.1923 0.1982
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0097 0.3637 0.3751
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0046 0.0763 0.0787
Schistosoma mansoni tar DNA-binding protein 0.0195 0.9181 0.9467
Loa Loa (eye worm) pigment dispersing factor receptor c 0.021 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0097 0.3637 0.3751
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0032 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.021 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.1923 0.1923

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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) 16.3601 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) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 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) 22.3872 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (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 SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 35.4813 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) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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