Detailed information for compound 1460758

Basic information

Technical information
  • TDR Targets ID: 1460758
  • Name: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-p yrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
  • MW: 470.541 | Formula: C23H26N4O5S
  • H donors: 0 H acceptors: 4 LogP: 2.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccccc1)Cn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCCC1
  • InChi: 1S/C23H26N4O5S/c28-22(25-14-12-24(13-15-25)18-6-2-1-3-7-18)17-27-20-9-8-19(16-21(20)32-23(27)29)33(30,31)26-10-4-5-11-26/h1-3,6-9,16H,4-5,10-15,17H2
  • InChiKey: GDLXTZXKAXNUJM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-6-1-pyrrolidinylsulfonyl-1,3-benzoxazol-2-one
  • 3-[2-keto-2-(4-phenylpiperazin-1-yl)ethyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
  • MLS000523070
  • SMR000128336

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus zinc finger protein 0.0024 0.0717 0.0578
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0294 0.0366
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.1872 0.1755
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.3464 0.431
Loa Loa (eye worm) hypothetical protein 0.0033 0.1955 0.1847
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.7608 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.3853 0.2673
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.7608 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.1955 0.0411
Schistosoma mansoni intermediate filament proteins 0.0033 0.1955 0.2432
Onchocerca volvulus 0.0033 0.1955 0.5
Echinococcus granulosus lamin dm0 0.0033 0.1955 0.227
Entamoeba histolytica hypothetical protein 0.0043 0.3464 0.5
Brugia malayi hypothetical protein 0.0043 0.3464 0.2209
Entamoeba histolytica hypothetical protein 0.0043 0.3464 0.5
Echinococcus multilocularis lamin dm0 0.0033 0.1955 0.227
Trypanosoma brucei ISWI complex protein 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.9283 1
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0397 0.0114
Schistosoma mansoni zinc finger protein 0.0024 0.0717 0.0891
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.3464 0.4334
Echinococcus multilocularis lamin 0.0033 0.1955 0.227
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0294 0.0366
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7608 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7608 0.9466
Entamoeba histolytica hypothetical protein 0.0043 0.3464 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.1214 0.1257
Schistosoma mansoni lamin 0.0033 0.1955 0.2432
Echinococcus granulosus intermediate filament protein 0.0033 0.1955 0.227
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7437 0.9766
Loa Loa (eye worm) hypothetical protein 0.0049 0.4261 0.4413
Loa Loa (eye worm) intermediate filament protein 0.0033 0.1955 0.1847
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7437 0.9766
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0294 0.0366
Schistosoma mansoni bromodomain containing protein 0.0076 0.8037 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7608 0.9466
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.1214 0.151
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.7608 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.7608 1
Echinococcus granulosus lamin 0.0033 0.1955 0.227
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.1955 0.1847
Schistosoma mansoni hypothetical protein 0.0025 0.0894 0.1112
Echinococcus multilocularis zinc finger protein 0.0024 0.0717 0.0578
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3456 0.4323
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0294 0.0366
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3456 0.4323
Schistosoma mansoni lamin 0.0033 0.1955 0.2432
Entamoeba histolytica hypothetical protein 0.0043 0.3464 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7608 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.3464 0.4334
Brugia malayi intermediate filament protein 0.0033 0.1955 0.0411
Schistosoma mansoni hypothetical protein 0.0043 0.3464 0.431
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.7608 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.3864 0.3972
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Echinococcus multilocularis musashi 0.0033 0.1955 0.227
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.1214 0.1257
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7608 0.5
Onchocerca volvulus 0.0033 0.1955 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.4581 0.4769
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0894 0.0667

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 0.7308 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 8.2753 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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