Detailed information for compound 1782569

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 261.075 | Formula: C14H14BF2NO
  • H donors: 1 H acceptors: 0 LogP: 3.37 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)[B-]1(OCC[NH2+]1)c1ccc(cc1)F
  • InChi: 1S/C14H14BF2NO/c16-13-5-1-11(2-6-13)15(18-9-10-19-15)12-3-7-14(17)8-4-12/h1-8H,9-10,18H2
  • InChiKey: HIAUSIXEXUGJQR-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 3 Starlite/ChEMBL References
Homo sapiens ORAI calcium release-activated calcium modulator 2 Starlite/ChEMBL References
Homo sapiens ORAI calcium release-activated calcium modulator 1 References
Homo sapiens transient receptor potential cation channel, subfamily V, member 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus calcium release activated calcium channel Get druggable targets OG5_130743 All targets in OG5_130743
Brugia malayi hypothetical protein 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
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

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 granulosus tyrosine protein phosphatase non receptor type 0.0334 0.2025 0.2025
Trypanosoma brucei protein tyrosine phosphatase 1 0.0065 0.0332 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Brugia malayi Inositol-1 0.003 0.0115 0.0115
Onchocerca volvulus 0.0065 0.0332 1
Onchocerca volvulus 0.0065 0.0332 1
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0065 0.0332 0.0332
Echinococcus multilocularis transfer RNA-Lys 0.003 0.011 0.011
Onchocerca volvulus 0.0065 0.0332 1
Brugia malayi hypoxia-induced factor 1 0.0124 0.0703 0.0703
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Brugia malayi hypothetical protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) dual specificity protein phosphatase CDC14B 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Brugia malayi bHLH-PAS transcription factor 0.003 0.011 0.011
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0065 0.0332 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0065 0.0332 0.0332
Leishmania major tyrosine specific protein phosphatase, putative 0.0065 0.0332 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0065 0.0332 0.0332
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1604 1 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.003 0.0115 0.347
Schistosoma mansoni Protein orai-1 0.1323 0.8236 0.8236
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Schistosoma mansoni single-minded 0.004 0.0176 0.0176
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0093 0.0511 0.0511
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1604 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Echinococcus multilocularis protein tyrosine phosphatase n9 0.0065 0.0332 0.0332
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Brugia malayi hypothetical protein 0.1323 0.8236 0.8236
Schistosoma mansoni protein tyrosine phosphatase 0.0065 0.0332 0.0332
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0065 0.0332 0.0332
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0065 0.0332 0.0332
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0065 0.0332 0.0332
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0065 0.0332 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase H 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Brugia malayi Protein-tyrosine phosphatase 1 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Schistosoma mansoni protein-tyrosine phosphatase n9 0.0065 0.0332 0.0332
Echinococcus granulosus protein tyrosine phosphatase n9 0.0065 0.0332 0.0332
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0334 0.2025 0.2025
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Schistosoma mansoni inositol monophosphatase 0.003 0.0115 0.0115
Schistosoma mansoni tyrosine kinase 0.0012 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Schistosoma mansoni non-receptor protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0334 0.2025 0.2025
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Brugia malayi olfactory channel protein osm-9 0.0093 0.0511 0.0511
Loa Loa (eye worm) hypothetical protein 0.1323 0.8236 0.8236
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0065 0.0332 0.0332
Schistosoma mansoni receptor protein tyrosine phosphatase r (pcptp1) 0.0065 0.0332 0.0332
Onchocerca volvulus 4.1 G protein, putative homolog 0.0065 0.0332 1
Brugia malayi Protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0334 0.2025 0.2025
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0027 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Echinococcus granulosus calcium release activated calcium channel 0.1323 0.8236 0.8236
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0065 0.0332 0.0332
Brugia malayi PAS domain containing protein 0.004 0.0176 0.0176
Onchocerca volvulus 0.0065 0.0332 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.003 0.0115 0.5
Schistosoma mansoni protein-tyrosine phosphatase non-receptor type nt5 0.0065 0.0332 0.0332
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0065 0.0332 0.0332
Giardia lamblia Protein tyrosine phosphatase 0.0065 0.0332 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0334 0.2025 0.2025
Brugia malayi hypothetical protein 0.0065 0.0332 0.0332
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0065 0.0332 0.0332
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0065 0.0332 0.0332
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.003 0.0115 0.5
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Onchocerca volvulus 0.0065 0.0332 1
Schistosoma mansoni pcd6 interacting protein-related 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Onchocerca volvulus 0.0065 0.0332 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0334 0.2025 0.2025
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) protein-tyrosine phosphatase 1 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0334 0.2025 0.2025
Echinococcus multilocularis inositol monophosphatase 1 0.003 0.0115 0.0115
Schistosoma mansoni inositol monophosphatase 0.003 0.0115 0.0115
Schistosoma mansoni protein tyrosine phosphatase 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0065 0.0332 0.0332
Onchocerca volvulus 0.003 0.011 0.3325
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0124 0.0703 0.0703
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0065 0.0332 0.0332
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0065 0.0332 0.0332
Echinococcus multilocularis calcium release activated calcium channel 0.1323 0.8236 0.8236
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0065 0.0332 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Onchocerca volvulus 0.0065 0.0332 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0065 0.0332 0.0332
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0065 0.0332 1
Loa Loa (eye worm) protein-tyrosine-phosphatase 0.0065 0.0332 0.0332
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0065 0.0332 0.0332
Echinococcus granulosus single minded 2 0.003 0.011 0.011
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0134 0.0768 0.0768
Schistosoma mansoni Protein orai-1 0.1323 0.8236 0.8236
Trichomonas vaginalis pten, drome, putative 0.0065 0.0332 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1604 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Brugia malayi Dual specificity protein phosphatase CDC14B 0.0065 0.0332 0.0332
Echinococcus multilocularis tyrosine protein kinase shark 0.0012 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0065 0.0332 1
Schistosoma mansoni aryl hydrocarbon receptor 0.004 0.0176 0.0176
Brugia malayi hypothetical protein 0.0065 0.0332 0.0332
Echinococcus granulosus inositol monophosphatase 1 0.003 0.0115 0.0115
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.003 0.0115 1
Brugia malayi hypothetical protein 0.0134 0.0768 0.0768
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0027 0.0095 0.5
Onchocerca volvulus 0.0065 0.0332 1
Onchocerca volvulus 0.0065 0.0332 1
Onchocerca volvulus 0.0065 0.0332 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0065 0.0332 0.0332
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0065 0.0332 0.0332
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0065 0.0332 0.0332
Brugia malayi hypothetical protein 0.0065 0.0332 0.0332
Schistosoma mansoni protein tyrosine phosphatase 0.0065 0.0332 0.0332
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0065 0.0332 1
Loa Loa (eye worm) protein tyrosine phosphatase 0.0065 0.0332 0.0332
Echinococcus multilocularis 0.0065 0.0332 0.0332
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Loa Loa (eye worm) inositol-1 0.003 0.0115 0.0115
Brugia malayi hypothetical protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0065 0.0332 0.0332
Echinococcus multilocularis hypothetical protein 0.0065 0.0332 0.0332
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0065 0.0332 1
Onchocerca volvulus 0.0065 0.0332 1
Echinococcus granulosus tyrosine protein kinase shark 0.0012 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0065 0.0332 0.0332
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0065 0.0332 0.0332
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1604 1 1
Schistosoma mansoni rgs-gaip interacting protein gipc 0.0065 0.0332 0.0332

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.9 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) = 9 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) = 14.2 uM Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay ChEMBL. 23602525
IC50 (binding) = 17 uM Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ 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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