Detailed information for compound 1399120

Basic information

Technical information
  • TDR Targets ID: 1399120
  • Name: 2-(4-chloro-2-prop-2-enylphenoxy)-N-(2-methox yethyl)ethanamine; oxalic acid
  • MW: 359.802 | Formula: C16H22ClNO6
  • H donors: 3 H acceptors: 4 LogP: 0.48 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.COCCNCCOc1ccc(cc1CC=C)Cl
  • InChi: 1S/C14H20ClNO2.C2H2O4/c1-3-4-12-11-13(15)5-6-14(12)18-10-8-16-7-9-17-2;3-1(4)2(5)6/h3,5-6,11,16H,1,4,7-10H2,2H3;(H,3,4)(H,5,6)
  • InChiKey: PWVZMEPXAIQNNQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-allyl-4-chloro-phenoxy)-N-(2-methoxyethyl)ethanamine; oxalic acid
  • 2-(2-allyl-4-chlorophenoxy)-N-(2-methoxyethyl)ethanamine; oxalic acid
  • 2-(2-allyl-4-chloro-phenoxy)ethyl-(2-methoxyethyl)amine; oxalic acid
  • 2-(4-chloro-2-prop-2-enyl-phenoxy)-N-(2-methoxyethyl)ethanamine; ethanedioic acid
  • SMR000271172
  • [2-(2-allyl-4-chlorophenoxy)ethyl](2-methoxyethyl)amine oxalate
  • MLS000676989

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0009 0.0074
Schistosoma mansoni survival motor neuron protein 0.0049 0.0048 0.0095
Entamoeba histolytica hypothetical protein 0.0043 0.0015 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0239 0.1259 0.248
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0121 0.0964
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0009 0.0018
Loa Loa (eye worm) hypothetical protein 0.006 0.0121 0.0964
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0673 0.4024 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1042 0.2064
Loa Loa (eye worm) hypothetical protein 0.0239 0.1259 1
Echinococcus multilocularis neuropeptide receptor A26 0.0467 0.2714 0.2707
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.005 0.0041
Toxoplasma gondii pantoate-beta-alanine ligase 0.0673 0.4024 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.5047 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0472 0.0919
Entamoeba histolytica hypothetical protein 0.0043 0.0015 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0048 0.0382
Loa Loa (eye worm) hypothetical protein 0.006 0.0122 0.0972
Entamoeba histolytica hypothetical protein 0.0043 0.0015 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0467 0.2714 0.2707
Echinococcus multilocularis survival motor neuron protein 1 0.0239 0.1259 0.1251
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0673 0.4024 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0015 0.0005
Brugia malayi jmjC domain containing protein 0.0115 0.0472 0.3753
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0201 0.1596
Echinococcus multilocularis geminin 0.0205 0.1042 0.1033
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0015 0.0029
Onchocerca volvulus 0.0049 0.0048 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0472 0.0464
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0009 0.0018
Brugia malayi jmjC domain containing protein 0.0043 0.0009 0.0074
Echinococcus granulosus neuropeptide s receptor 0.0467 0.2714 0.5368
Schistosoma mansoni hypothetical protein 0.0205 0.1042 0.2064
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0015 0.0011
Echinococcus granulosus jumonji domain containing protein 0.0049 0.005 0.0081
Schistosoma mansoni hypothetical protein 0.0043 0.0015 0.0029
Entamoeba histolytica hypothetical protein 0.0043 0.0015 0.5
Brugia malayi hypothetical protein 0.0239 0.1259 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.5047 0.5043
Echinococcus granulosus neuropeptide receptor A26 0.0467 0.2714 0.5368
Echinococcus granulosus geminin 0.0205 0.1042 0.2049
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0121 0.0964
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0121 0.0964
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0321 0.0637
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.5047 1
Schistosoma mansoni hypothetical protein 0.0049 0.0048 0.0095
Brugia malayi hypothetical protein 0.0043 0.0015 0.0116
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0673 0.4024 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0026 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) 1 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 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) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 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) = 79.4328 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 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
Saccharomyces cerevisiae 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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