Detailed information for compound 971893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 287.234 | Formula: C13H12F3NO3
  • H donors: 1 H acceptors: 2 LogP: 2.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccc(cc1)C(F)(F)F)N[C@H]1CCOC1=O
  • InChi: 1S/C13H12F3NO3/c14-13(15,16)9-3-1-8(2-4-9)7-11(18)17-10-5-6-20-12(10)19/h1-4,10H,5-7H2,(H,17,18)/t10-/m0/s1
  • InChiKey: HYPQMBQCQQDGGJ-JTQLQIEISA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Agrobacterium tumefaciens Transcriptional activator protein traR Starlite/ChEMBL References
Vibrio fischeri (strain ATCC 700601 / ES114) Transcriptional activator protein luxR Starlite/ChEMBL References
Aliivibrio fischeri Transcriptional activator protein luxR 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 two component transcriptional regulator 0.0238 0.3883 0.5
Echinococcus multilocularis snurportin 1 0.0297 0.4934 1
Trypanosoma brucei phospholipase A1, putative 0.0325 0.5417 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0026 0.0052
Schistosoma mansoni ran 0.0021 0.0026 0.0052
Mycobacterium ulcerans putative regulatory protein 0.0238 0.3883 0.5
Brugia malayi Platelet-activating factor acetylhydrolase, plasma/intracellular isoform II family protein 0.0325 0.5417 0.5417
Entamoeba histolytica hypothetical protein 0.0023 0.0063 1
Trypanosoma cruzi phospholipase A1, putative 0.0325 0.5417 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0156 0.0242
Schistosoma mansoni importin beta-1 0.0028 0.0156 0.0316
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0238 0.3883 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0238 0.3883 0.5
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0063 0.0069
Onchocerca volvulus 0.0325 0.5417 0.5417
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0238 0.3883 0.5
Leishmania major importin beta-1 subunit, putative 0.0023 0.0063 0.0069
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0156 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0026 0.0052
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0238 0.3883 0.5
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0238 0.3883 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0297 0.4934 0.4934
Mycobacterium ulcerans hypothetical protein 0.0238 0.3883 0.5
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0238 0.3883 0.5
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0026 0.5
Onchocerca volvulus Phospholipase A2 homolog 0.018 0.2847 0.2847
Loa Loa (eye worm) hypothetical protein 0.0028 0.0156 0.0156
Plasmodium falciparum importin beta, putative 0.0028 0.0156 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0063 1
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0188 0.2999 0.2999
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0063 1
Loa Loa (eye worm) platelet-activating factor acetylhydrolase 0.0325 0.5417 0.5417
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0238 0.3883 0.5
Schistosoma mansoni hypothetical protein 0.0297 0.4934 1
Brugia malayi RNA, U transporter 1 0.0079 0.1066 0.1066
Echinococcus granulosus snurportin 1 0.0297 0.4934 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0026 0.0026
Plasmodium vivax importin-beta 2, putative 0.0028 0.0156 1
Brugia malayi Importin beta-1 subunit 0.0028 0.0156 0.0156
Echinococcus granulosus importin subunit beta 1 0.0028 0.0156 0.0316
Onchocerca volvulus Phospholipase A2 homolog 0.0583 1 1
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0238 0.3883 0.5
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0149 0.2301 0.4221
Onchocerca volvulus 0.0325 0.5417 0.5417
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0026 0.0026
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0156 0.0316
Schistosoma mansoni ran 0.0021 0.0026 0.0052
Loa Loa (eye worm) hypothetical protein 0.0583 1 1
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0238 0.3883 0.5
Leishmania major phospholipase A1, putative 0.0325 0.5417 1
Trypanosoma cruzi phospholipase A1, putative 0.0325 0.5417 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0193 0.3084 0.3084
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0156 0.0242
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0063 1
Onchocerca volvulus 0.0325 0.5417 0.5417
Loa Loa (eye worm) hypothetical protein 0.018 0.2847 0.2847
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0149 0.2301 0.4221

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 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) = 0.61 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) = 0.61 uM Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C6-HSL ChEMBL. 20669927
IC50 (functional) = 0.81 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) = 0.81 uM Antagonist activity at Agrobacterium tumefaciens TraR receptor in presence of 100 nM 3-oxo-C8-HSL ChEMBL. 20669927

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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