Detailed information for compound 1782566

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.022 | Formula: C14H9BF6O
  • H donors: 1 H acceptors: 1 LogP: 4.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OB(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C14H9BF6O/c16-13(17,18)9-1-5-11(6-2-9)15(22)12-7-3-10(4-8-12)14(19,20)21/h1-8,22H
  • InChiKey: JAIJCTZQENPKBN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ORAI calcium release-activated calcium modulator 1 References
Homo sapiens ORAI calcium release-activated calcium modulator 3 Starlite/ChEMBL References
Homo sapiens transient receptor potential cation channel, subfamily V, member 6 Starlite/ChEMBL References
Homo sapiens ORAI calcium release-activated calcium modulator 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_130743 All targets in OG5_130743
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131423 All targets in OG5_131423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130743 All targets in OG5_130743
Echinococcus multilocularis calcium release activated calcium channel Get druggable targets OG5_130743 All targets in OG5_130743
Echinococcus granulosus calcium release activated calcium channel Get druggable targets OG5_130743 All targets in OG5_130743
Schistosoma mansoni Protein orai-1 Get druggable targets OG5_130743 All targets in OG5_130743
Brugia malayi olfactory channel protein osm-9 Get druggable targets OG5_131423 All targets in OG5_131423
Schistosoma japonicum IPR012446,Protein of unknown function DUF1650,domain-containing Get druggable targets OG5_130743 All targets in OG5_130743
Schistosoma mansoni Protein orai-1 Get druggable targets OG5_130743 All targets in OG5_130743

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi TRP channel protein nanchung transient receptor potential cation channel, subfamily V, member 6 725 aa 595 aa 27.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis transient receptor potential cation channel 0.0003 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0093 0.0685 0.0685
Echinococcus multilocularis calcium release activated calcium channel 0.1323 1 1
Loa Loa (eye worm) hypothetical protein 0.1323 1 1
Echinococcus granulosus calcium release activated calcium channel 0.1323 1 1
Schistosoma mansoni Protein orai-1 0.1323 1 1
Echinococcus granulosus short transient receptor potential channel 6 0.0003 0.0002 0.0002
Schistosoma mansoni Protein orai-1 0.1323 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0003 0.0002 0.0002
Schistosoma mansoni transient receptor potential channel 0.0003 0.0002 0.0002
Echinococcus multilocularis short transient receptor potential channel 6 0.0003 0.0002 0.0002
Echinococcus multilocularis transient receptor potential cation channel 0.0003 0.0002 0.0002

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.6 uM Inhibition of ORAl1/2/3 in HEK293 cells assessed as inhibition of Ca2+ influx after 10 mins by FLIPR assay in presence of thapsigargin ChEMBL. 23602525
IC50 (binding) = 9.5 uM Inhibition of ORAl1/2/3 in HEK293 cells assessed as inhibition of Cd2+ influx after 10 mins by FLIPR assay in presence of thapsigargin ChEMBL. 23602525
IC50 (binding) = 10.8 uM Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay ChEMBL. 23602525
IC50 (binding) = 11.2 uM Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay ChEMBL. 23602525

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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