Detailed information for compound 1286741

Basic information

Technical information
  • TDR Targets ID: 1286741
  • Name: 2-(pyridine-3-carbonylamino)ethyl 2-(2,4,6-tr imethylphenoxy)acetate hydrochloride
  • MW: 378.85 | Formula: C19H23ClN2O4
  • H donors: 1 H acceptors: 3 LogP: 3.61 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COc1c(C)cc(cc1C)C)OCCNC(=O)c1cccnc1.Cl
  • InChi: 1S/C19H22N2O4.ClH/c1-13-9-14(2)18(15(3)10-13)25-12-17(22)24-8-7-21-19(23)16-5-4-6-20-11-16;/h4-6,9-11H,7-8,12H2,1-3H3,(H,21,23);1H
  • InChiKey: RNTYTMXVYHSLKU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2,4,6-trimethylphenoxy)acetic acid 2-[[oxo-(3-pyridyl)methyl]amino]ethyl ester hydrochloride
  • 2-(2,4,6-trimethylphenoxy)acetic acid 2-nicotinamidoethyl ester hydrochloride
  • 2-(pyridin-3-ylcarbonylamino)ethyl 2-(2,4,6-trimethylphenoxy)ethanoate hydrochloride
  • 2-[(3-pyridinylcarbonyl)amino]ethyl (mesityloxy)acetate hydrochloride
  • MLS000583651
  • SMR000196744

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) 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
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Entamoeba histolytica acetyltransferase, GNAT family 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
Plasmodium berghei 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
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Theileria parva histone acetyltransferase Gcn5, putative 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
Plasmodium yoelii histone acetyltransferase GCN5-related 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 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
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein 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
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis bromodomain-containing protein, putative 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
Echinococcus granulosus histone acetyltransferase KAT2B 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
Babesia bovis histone acetyltransferase 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
Loa Loa (eye worm) acetyltransferase 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.1234 0.1234
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.4773 0.4773
Brugia malayi hypothetical protein 0.0132 0.3537 0.7181
Loa Loa (eye worm) hypothetical protein 0.0132 0.3537 0.7181
Onchocerca volvulus Huntingtin homolog 0.0132 0.3537 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.3293 0.6684
Echinococcus multilocularis muscleblind protein 0.018 0.4926 0.4926
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.4773 0.9688
Echinococcus granulosus muscleblind protein 0.018 0.4926 0.4926
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.3293 0.6684
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.1234 0.5
Brugia malayi MH2 domain containing protein 0.0123 0.3293 0.6684
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.1234 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.4926 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.3537 0.7181
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.1234 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.1111 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.4632 0.4632
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.1111 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.1234 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.1111 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.1234 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.4773 0.4773
Onchocerca volvulus Huntingtin homolog 0.0132 0.3537 0.5
Brugia malayi Muscleblind-like protein 0.018 0.4926 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.4926 0.4926
Loa Loa (eye worm) acetyltransferase 0.0175 0.4773 0.9688
Loa Loa (eye worm) hypothetical protein 0.018 0.4926 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 1.122 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8356 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 25.1189 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) 25.1189 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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