Detailed information for compound 1211899

Basic information

Technical information
  • TDR Targets ID: 1211899
  • Name: 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin- 2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide
  • MW: 377.453 | Formula: C20H28FN3O3
  • H donors: 1 H acceptors: 2 LogP: 1.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)Cc1ccccc1F
  • InChi: 1S/C20H28FN3O3/c1-23(13-15-6-10-27-11-7-15)19(25)12-18-20(26)22-8-9-24(18)14-16-4-2-3-5-17(16)21/h2-5,15,18H,6-14H2,1H3,(H,22,26)
  • InChiKey: NKHJSXMQORSKSJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-[(2-fluorophenyl)methyl]-3-oxo-piperazin-2-yl]-N-methyl-N-(tetrahydropyran-4-ylmethyl)acetamide
  • 2-[1-[(2-fluorophenyl)methyl]-3-oxo-2-piperazinyl]-N-methyl-N-(4-tetrahydropyranylmethyl)acetamide
  • 2-[1-(2-fluorobenzyl)-3-keto-piperazin-2-yl]-N-methyl-N-(tetrahydropyran-4-ylmethyl)acetamide
  • 2-[1-[(2-fluorophenyl)methyl]-3-oxo-piperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0359 0.9196 1
Schistosoma mansoni carbonic anhydrase-related 0.0168 0.3746 0.3447
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0098 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0168 0.3746 0.3447
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0086 0.1389 0.0015
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.088 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0359 0.9196 0.9067
Echinococcus multilocularis carbonic anhydrase 0.0168 0.3746 0.3447
Echinococcus granulosus carbonic anhydrase 0.0168 0.3746 0.401
Echinococcus multilocularis dual specificity 0.0086 0.1389 0.0613
Schistosoma mansoni hypothetical protein 0.0168 0.3746 0.3447
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.088 0.0859
Echinococcus granulosus carbonic anhydrase 0.0168 0.3746 0.401
Trypanosoma brucei carbonic anhydrase-like protein 0.0359 0.9196 1
Entamoeba histolytica protein kinase, putative 0.0086 0.1389 1
Schistosoma mansoni carbonic anhydrase-related 0.0168 0.3746 0.3447
Echinococcus multilocularis carbonic anhydrase II 0.0359 0.9196 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.088 0.5
Echinococcus granulosus carbonic anhydrase 0.0168 0.3746 0.401
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.2931 0.2467
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0168 0.3746 0.2748
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0086 0.1389 0.0613
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0168 0.3746 0.2737
Onchocerca volvulus 0.0387 1 0.5
Loa Loa (eye worm) acetyltransferase 0.014 0.2931 0.1803
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0168 0.3746 0.2737
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0098 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0.3746 0.2748
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.2819 0.299
Schistosoma mansoni carbonic anhydrase 0.0168 0.3746 0.3447
Loa Loa (eye worm) hypothetical protein 0.0168 0.3746 0.2748
Entamoeba histolytica protein kinase domain containing protein 0.0086 0.1389 1
Echinococcus multilocularis carbonic anhydrase 0.0168 0.3746 0.3447
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0168 0.3746 0.2737
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.088 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.2931 0.1791
Onchocerca volvulus 0.0387 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0359 0.9196 1
Toxoplasma gondii hypothetical protein 0.0168 0.3746 1
Entamoeba histolytica protein kinase, putative 0.0086 0.1389 1
Plasmodium falciparum carbonic anhydrase 0.0168 0.3746 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.3746 0.2748
Entamoeba histolytica hypothetical protein 0.0086 0.1389 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0359 0.9196 1
Echinococcus multilocularis carbonic anhydrase 0.0168 0.3746 0.3447
Echinococcus granulosus dual specificity 0.0086 0.1389 0.1419
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0359 0.9196 1
Echinococcus granulosus carbonic anhydrase II 0.0359 0.9196 1
Leishmania major carbonic anhydrase-like protein 0.0359 0.9196 1
Schistosoma mansoni serine/threonine protein kinase 0.0086 0.1389 0.0613
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0168 0.3746 0.2737
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.2931 0.2467
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.088 0.2141
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0168 0.3746 0.2737
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0359 0.9196 0.9067
Loa Loa (eye worm) carbonic anhydrase 3 0.0359 0.9196 0.9068
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0387 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.088 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0359 0.9196 0.9068

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 25.1189 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 44.6684 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) 100 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

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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