Detailed information for compound 1537912

Basic information

Technical information
  • TDR Targets ID: 1537912
  • Name: 3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-pi peridin-1-ylsulfonyl-1,3-benzoxazol-2-one
  • MW: 435.537 | Formula: C21H29N3O5S
  • H donors: 0 H acceptors: 4 LogP: 2.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1CCCCN1C(=O)Cn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCCCC1
  • InChi: 1S/C21H29N3O5S/c1-2-16-8-4-7-13-23(16)20(25)15-24-18-10-9-17(14-19(18)29-21(24)26)30(27,28)22-11-5-3-6-12-22/h9-10,14,16H,2-8,11-13,15H2,1H3
  • InChiKey: PKUHPZHSOSYMSO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2-(2-ethyl-1-piperidyl)-2-oxo-ethyl]-6-(1-piperidylsulfonyl)-1,3-benzoxazol-2-one
  • 3-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-6-(1-piperidylsulfonyl)-1,3-benzoxazol-2-one
  • 3-[2-(2-ethyl-1-piperidyl)-2-keto-ethyl]-6-piperidinosulfonyl-1,3-benzoxazol-2-one
  • 3-[2-(2-ethylpiperidin-1-yl)-2-oxo-ethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
  • C732-0043
  • NCGC00112613-01

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
Loa Loa (eye worm) hypothetical protein 0.0719 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0637 0.8807 0.8717
Loa Loa (eye worm) FAD binding domain-containing protein 0.0719 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0719 1 1
Echinococcus granulosus cytochrome b5 reductase 4 0.0082 0.0698 0.0628
Brugia malayi flavodoxin family protein 0.0275 0.3519 0.347
Echinococcus multilocularis methionine synthase reductase 0.0444 0.5985 0.5955
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0719 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0275 0.3519 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0719 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0719 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0719 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0275 0.3519 0.3033
Toxoplasma gondii flavodoxin domain-containing protein 0.0357 0.4713 1
Leishmania major cytochrome P450 reductase, putative 0.0637 0.8807 0.8717
Leishmania major hypothetical protein, conserved 0.0275 0.3519 0.3033
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0719 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0719 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0719 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0719 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0275 0.3519 0.3519
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0719 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0275 0.3519 0.3495
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0082 0.0698 0.0698
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0082 0.0698 0.0628
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0333 0.4372 0.4329
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0719 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0275 0.3519 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0082 0.0698 0.5
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0275 0.3519 0.3495
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0082 0.0698 0.5
Brugia malayi diaphorase 0.0082 0.0698 0.0628
Trypanosoma cruzi p450 reductase, putative 0.0719 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0362 0.4792 0.4725
Loa Loa (eye worm) hypothetical protein 0.0459 0.6201 0.6201
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0275 0.3519 0.3033
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0275 0.3519 0.3033
Onchocerca volvulus 0.0082 0.0698 0.5
Loa Loa (eye worm) hypothetical protein 0.0459 0.6201 0.6201
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0719 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0075 0.0075
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0719 1 1
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0082 0.0698 0.0628
Loa Loa (eye worm) FAD binding domain-containing protein 0.0444 0.5985 0.5985
Giardia lamblia Nitric oxide synthase, inducible 0.0637 0.8807 1
Mycobacterium tuberculosis Possible oxygenase 0.0082 0.0698 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0444 0.5985 0.5934
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0275 0.3519 0.3495
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0082 0.0698 0.0578
Echinococcus granulosus cytochrome b5 reductase 4 0.0082 0.0698 0.0628
Leishmania major p450 reductase, putative 0.0719 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0357 0.4713 0.4644
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0275 0.3519 0.3033
Toxoplasma gondii flavodoxin domain-containing protein 0.0357 0.4713 1
Schistosoma mansoni cytochrome B5 0.0082 0.0698 0.0578
Loa Loa (eye worm) hypothetical protein 0.0333 0.4372 0.4372
Loa Loa (eye worm) diaphorase 0.0082 0.0698 0.0698
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0082 0.0698 0.0628
Treponema pallidum flavodoxin 0.0275 0.3519 1
Entamoeba histolytica type A flavoprotein, putative 0.0275 0.3519 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0719 1 1
Giardia lamblia Hypothetical protein 0.0637 0.8807 1
Entamoeba histolytica type A flavoprotein, putative 0.0275 0.3519 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0719 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0275 0.3519 0.5
Loa Loa (eye worm) hypothetical protein 0.0333 0.4372 0.4372
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0637 0.8807 0.8802
Brugia malayi FAD binding domain containing protein 0.0719 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0082 0.0698 0.5
Plasmodium vivax hypothetical protein, conserved 0.0275 0.3519 0.3033
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0333 0.4372 0.4299
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0275 0.3519 0.3033
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0275 0.3519 0.3495
Echinococcus multilocularis cytochrome b5 reductase 4 0.0082 0.0698 0.0628
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0719 1 1
Mycobacterium tuberculosis Probable monooxygenase 0.0082 0.0698 0.5
Chlamydia trachomatis sulfite reductase 0.0444 0.5985 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0719 1 1
Echinococcus granulosus methionine synthase reductase 0.0444 0.5985 0.5955
Schistosoma mansoni amine GPCR 0.0371 0.492 0.4855
Brugia malayi FAD binding domain containing protein 0.0444 0.5985 0.5955
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0275 0.3519 0.3033

Activities

Activity type Activity value Assay description Source 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
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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