Detailed information for compound 1440130

Basic information

Technical information
  • TDR Targets ID: 1440130
  • Name: 1-[2-[(2-fluorophenyl)methoxy]phenyl]-N-methy lmethanamine hydrochloride
  • MW: 281.753 | Formula: C15H17ClFNO
  • H donors: 1 H acceptors: 0 LogP: 3.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCc1ccccc1OCc1ccccc1F.Cl
  • InChi: 1S/C15H16FNO.ClH/c1-17-10-12-6-3-5-9-15(12)18-11-13-7-2-4-8-14(13)16;/h2-9,17H,10-11H2,1H3;1H
  • InChiKey: MBBMAKWZUDINJQ-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[2-[(2-fluorophenyl)methoxy]phenyl]-N-methyl-methanamine hydrochloride
  • [2-(2-fluorobenzyl)oxybenzyl]-methyl-amine hydrochloride
  • MLS000676047
  • SMR000296059
  • {2-[(2-fluorobenzyl)oxy]benzyl}methylamine hydrochloride
  • T5487206

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens myeloid cell leukemia 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768

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-19 0.0049 0.313 0.313
Loa Loa (eye worm) hypothetical protein 0.0049 0.313 0.313
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0049 0.313 0.313
Loa Loa (eye worm) hypothetical protein 0.0049 0.313 0.313
Schistosoma mansoni steroid hormone receptor ad4bp 0.0049 0.313 0.313
Loa Loa (eye worm) hypothetical protein 0.0049 0.313 0.313
Echinococcus multilocularis FTZ F1 alpha 0.0049 0.313 0.313
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0049 0.313 0.313
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.01 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0049 0.313 0.313
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0049 0.313 0.313
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.01 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0049 0.313 0.313
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0049 0.313 0.313
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0049 0.313 0.313
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0049 0.313 0.313
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0049 0.313 0.313
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0049 0.313 0.313
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.01 1 1
Schistosoma mansoni coup transcription factor 0.0049 0.313 0.313
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0049 0.313 0.313
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0049 0.313 0.313
Schistosoma mansoni nuclear hormone receptor 0.0049 0.313 0.313
Brugia malayi photoreceptor-specific nuclear receptor 0.0049 0.313 0.313
Onchocerca volvulus Protein ultraspiracle homolog 0.0049 0.313 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.313 0.313
Loa Loa (eye worm) steroid hormone receptor 0.0049 0.313 0.313
Brugia malayi Steroid receptor seven-up type 2 0.0049 0.313 0.313
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0049 0.313 0.313
Onchocerca volvulus Bile acid receptor homolog 0.0049 0.313 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0049 0.313 0.313
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0049 0.313 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0049 0.313 0.313
Schistosoma mansoni hypothetical protein 0.01 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.313 0.313
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0049 0.313 0.313
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0049 0.313 0.313
Schistosoma mansoni thyroid hormone receptor 0.0049 0.313 0.313
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0049 0.313 0.313
Loa Loa (eye worm) hypothetical protein 0.0049 0.313 0.313
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0049 0.313 0.313
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0049 0.313 0.313
Schistosoma mansoni hypothetical protein 0.01 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0049 0.313 0.313
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0049 0.313 0.313
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0049 0.313 0.313
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0049 0.313 0.313
Loa Loa (eye worm) hypothetical protein 0.01 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0049 0.313 0.313
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0049 0.313 0.313
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0049 0.313 0.313
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0049 0.313 0.313
Echinococcus multilocularis ecdysone induced protein 78C 0.0049 0.313 0.313
Loa Loa (eye worm) apoptosis regulator protein 0.01 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0049 0.313 0.313
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0049 0.313 0.313
Loa Loa (eye worm) hypothetical protein 0.0049 0.313 0.313
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.01 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0049 0.313 0.313
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0049 0.313 0.313
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0049 0.313 0.313
Echinococcus granulosus FTZ F1 alpha 0.0049 0.313 0.313
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.01 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.313 0.313
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0049 0.313 0.313
Brugia malayi nuclear hormone receptor 0.0049 0.313 0.313
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.313 0.313
Brugia malayi nuclear receptor NHR-88 0.0049 0.313 0.313
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0049 0.313 0.313
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0049 0.313 0.313
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0049 0.313 0.313
Schistosoma mansoni apoptosis regulator bax 0.01 1 1
Schistosoma mansoni hypothetical protein 0.01 1 1
Brugia malayi steroid hormone receptor 0.0049 0.313 0.313
Brugia malayi ecdysteroid receptor 0.0049 0.313 0.313
Schistosoma mansoni RAR-like nuclear receptor 0.0049 0.313 0.313
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0049 0.313 0.313
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0049 0.313 0.313
Echinococcus granulosus ecdysone induced protein 78C 0.0049 0.313 0.313
Schistosoma mansoni thyroid hormone receptor 0.0049 0.313 0.313
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0049 0.313 0.313
Onchocerca volvulus 0.0049 0.313 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) 20 uM PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 0.556522315 um PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)] ChEMBL. No reference
Potency (functional) 0.9285 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) 3.1623 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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
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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