Detailed information for compound 1243711

Basic information

Technical information
  • TDR Targets ID: 1243711
  • Name: 1-(3-methoxy-2-phenylmethoxyphenyl)-N-(pyridi n-3-ylmethyl)methanamine hydrochloride
  • MW: 370.873 | Formula: C21H23ClN2O2
  • H donors: 1 H acceptors: 1 LogP: 3.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1OCc1ccccc1)CNCc1cccnc1.Cl
  • InChi: 1S/C21H22N2O2.ClH/c1-24-20-11-5-10-19(15-23-14-18-9-6-12-22-13-18)21(20)25-16-17-7-3-2-4-8-17;/h2-13,23H,14-16H2,1H3;1H
  • InChiKey: QKXDMBTVLRUOPJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-benzyloxy-3-methoxy-phenyl)-N-(3-pyridylmethyl)methanamine hydrochloride
  • 1-(2-benzyloxy-3-methoxyphenyl)-N-(3-pyridylmethyl)methanamine hydrochloride
  • (2-benzoxy-3-methoxy-benzyl)-(3-pyridylmethyl)amine hydrochloride
  • 1-(3-methoxy-2-phenylmethoxy-phenyl)-N-(pyridin-3-ylmethyl)methanamine hydrochloride
  • MLS000709612
  • SMR000288079

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
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
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.9634 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0107 0.491 1
Schistosoma mansoni cytochrome P450 reductase 0.0107 0.491 0.4404
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0107 0.491 0.4656
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 1 1
Chlamydia trachomatis sulfite reductase 0.0066 0.1868 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0095 0.4006 0.8159
Loa Loa (eye worm) acetyltransferase 0.0175 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0107 0.491 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0066 0.1868 0.1868
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0107 0.491 0.3741
Brugia malayi FAD binding domain containing protein 0.0107 0.491 0.491
Schistosoma mansoni NADPH flavin oxidoreductase 0.0054 0.0964 0.0066
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0066 0.1868 0.106
Loa Loa (eye worm) FAD binding domain-containing protein 0.0107 0.491 0.491
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0794 0.1616
Trichomonas vaginalis sulfite reductase, putative 0.0107 0.491 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0053 0.0904 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0474 0.0965
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0107 0.491 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0474 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0107 0.491 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0794 0.1616
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0107 0.491 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0107 0.491 1
Leishmania major cytochrome P450 reductase, putative 0.0095 0.4006 0.8159
Loa Loa (eye worm) hypothetical protein 0.0107 0.491 0.491
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0107 0.491 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0107 0.491 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0794 0.1616
Brugia malayi flavodoxin family protein 0.0107 0.491 0.491
Treponema pallidum flavodoxin 0.0041 0 0.5
Brugia malayi FAD binding domain containing protein 0.0066 0.1868 0.1868
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0095 0.4006 0.8159
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0107 0.491 1
Giardia lamblia Nitric oxide synthase, inducible 0.0095 0.4006 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0107 0.491 1
Echinococcus granulosus methionine synthase reductase 0.0066 0.1868 0.1216
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0107 0.491 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0053 0.0904 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0107 0.491 0.4656
Giardia lamblia Hypothetical protein 0.0095 0.4006 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0107 0.491 0.3741
Trypanosoma cruzi p450 reductase, putative 0.0107 0.491 1
Leishmania major p450 reductase, putative 0.0107 0.491 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1585 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 10.4179 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) 32.6427 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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