Detailed information for compound 510548

Basic information

Technical information
  • TDR Targets ID: 510548
  • Name: 3-(4-bromophenyl)-N-[(3S)-2-oxooxolan-3-yl]pr opanamide
  • MW: 312.159 | Formula: C13H14BrNO3
  • H donors: 1 H acceptors: 2 LogP: 2.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H]1CCOC1=O)CCc1ccc(cc1)Br
  • InChi: 1S/C13H14BrNO3/c14-10-4-1-9(2-5-10)3-6-12(16)15-11-7-8-18-13(11)17/h1-2,4-5,11H,3,6-8H2,(H,15,16)/t11-/m0/s1
  • InChiKey: SGDZSJUYCLTPRG-NSHDSACASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-bromophenyl)-N-[(3S)-2-oxotetrahydrofuran-3-yl]propanamide
  • 3-(4-bromophenyl)-N-[(3S)-2-oxo-3-tetrahydrofuranyl]propanamide
  • 3-(4-bromophenyl)-N-[(3S)-2-ketotetrahydrofuran-3-yl]propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Vibrio fischeri (strain ATCC 700601 / ES114) Transcriptional activator protein luxR Starlite/ChEMBL References
Agrobacterium tumefaciens Transcriptional activator protein traR Starlite/ChEMBL References
Aliivibrio fischeri Transcriptional activator protein luxR Starlite/ChEMBL References
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Transcriptional activator protein lasR Starlite/ChEMBL References

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
Mycobacterium ulcerans hypothetical protein 0.0317 0.3548 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0115 0.0316
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0317 0.3548 0.5
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0019 0.1651
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0046 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0317 0.3548 0.5
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0019 0.0242
Schistosoma mansoni ran 0.0022 0.0019 0.0052
Echinococcus granulosus snurportin 1 0.0325 0.3641 1
Mycobacterium ulcerans putative regulatory protein 0.0317 0.3548 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0046 1
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0115 1
Schistosoma mansoni hypothetical protein 0.0325 0.3641 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0046 1
Schistosoma mansoni lipoxygenase 0.0058 0.0449 0.1232
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0317 0.3548 0.5
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0019 0.0052
Echinococcus multilocularis snurportin 1 0.0325 0.3641 0.3641
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0115 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0046 1
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0115 1
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0317 0.3548 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0325 0.3641 1
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0317 0.3548 0.5
Schistosoma mansoni importin beta-1 0.003 0.0115 0.0316
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0317 0.3548 0.5
Schistosoma mansoni ran 0.0022 0.0019 0.0052
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0058 0.0449 0.1232
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0019 0.1651
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0317 0.3548 0.5
Onchocerca volvulus 0.0021 0 0.5
Echinococcus granulosus importin subunit beta 1 0.003 0.0115 0.0316
Plasmodium vivax importin-beta 2, putative 0.003 0.0115 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0019 0.5
Mycobacterium ulcerans two component transcriptional regulator 0.0317 0.3548 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0317 0.3548 0.5
Onchocerca volvulus 0.0021 0 0.5
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0019 0.0052
Brugia malayi RNA, U transporter 1 0.0087 0.0787 1
Plasmodium falciparum importin beta, putative 0.003 0.0115 1
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0317 0.3548 0.5
Echinococcus multilocularis importin subunit beta 1 0.003 0.0115 0.0115
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0058 0.0449 0.0449
Leishmania major importin beta-1 subunit, putative 0.0025 0.0046 1
Entamoeba histolytica hypothetical protein 0.0025 0.0046 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0019 0.0019
Brugia malayi Importin beta-1 subunit 0.003 0.0115 0.1464

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 64 % Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as production of beta-galactosidase at 5 uM relative to dodecanoyl homoserine lactone ChEMBL. 18083553
Activity (functional) = 64 % Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as production of beta-galactosidase at 5 uM relative to dodecanoyl homoserine lactone ChEMBL. 18083553
EC50 (functional) 0 Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as production of beta-galactosidase ChEMBL. 18083553
IC50 (functional) = 0.34 uM Antagonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escherichia coli in presence of 7.5 nM natural auto-inducer 3-oxo-C12-HSL ChEMBL. 20669927
IC50 (functional) = 0.92 uM Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay ChEMBL. 18760602
IC50 (functional) = 0.92 uM Antagonist activity at Agrobacterium tumefaciens TraR receptor in presence of 100 nM 3-oxo-C8-HSL ChEMBL. 20669927
IC50 (functional) = 1.35 uM Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay ChEMBL. 18760602
IC50 (functional) = 1.35 uM Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C6-HSL ChEMBL. 20669927
Inhibition (binding) >= 50 % Inhibition of Pseudomonas aerugenosa LasR ChEMBL. 18083553
Inhibition (binding) >= 50 % Inhibition of Pseudomonas aerugenosa LasR ChEMBL. 18083553

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

1 literature reference was collected for this gene.

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