Detailed information for compound 1782580

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.99 | Formula: C14H15BBrNO
  • H donors: 1 H acceptors: 0 LogP: 3.86 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)[B-]1(OCC[NH2+]1)c1ccccc1
  • InChi: 1S/C14H15BBrNO/c16-14-8-6-13(7-9-14)15(17-10-11-18-15)12-4-2-1-3-5-12/h1-9H,10-11,17H2
  • InChiKey: CTWQFCVVBDCBPY-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 2 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 1 References
Homo sapiens ORAI calcium release-activated calcium modulator 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi olfactory channel protein osm-9 Get druggable targets OG5_131423 All targets in OG5_131423
Schistosoma mansoni Protein orai-1 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
Schistosoma japonicum IPR012446,Protein of unknown function DUF1650,domain-containing Get druggable targets OG5_130743 All targets in OG5_130743
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
Echinococcus granulosus calcium release activated calcium channel Get druggable targets OG5_130743 All targets in OG5_130743
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
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0004 0.0003 0.5
Plasmodium vivax multidomain scavenger receptor, putative 0.0021 0.0133 0.5
Schistosoma mansoni Protein orai-1 0.1323 1 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0133 0.0133
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0003 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0004 0.0003 0.5
Schistosoma mansoni polycystin 1-related 0.0021 0.0133 0.013
Loa Loa (eye worm) sema domain-containing protein 0.0008 0.0038 0.0035
Onchocerca volvulus 0.0021 0.0133 1
Echinococcus multilocularis RUN 0.0021 0.0133 0.0133
Onchocerca volvulus 0.0019 0.0123 0.8964
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0003 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0003 0.5
Schistosoma mansoni Protein orai-1 0.1323 1 1
Plasmodium falciparum LCCL domain-containing protein 0.0021 0.0133 0.5
Loa Loa (eye worm) sema domain-containing protein 0.0008 0.0038 0.0035
Echinococcus granulosus Polycystic kidney disease protein 0.0021 0.0133 0.0133
Echinococcus multilocularis plexin a4 0.0023 0.015 0.015
Brugia malayi Sema domain containing protein 0.0008 0.0038 0.0035
Entamoeba histolytica protein kinase domain containing protein 0.0005 0.001 1
Schistosoma mansoni hypothetical protein 0.0008 0.0038 0.0035
Brugia malayi olfactory channel protein osm-9 0.0093 0.0683 0.0681
Schistosoma mansoni hypothetical protein 0.0021 0.0133 0.013
Loa Loa (eye worm) hypothetical protein 0.0008 0.0038 0.0035
Brugia malayi Doublecortin family protein 0.0021 0.0133 0.013
Schistosoma mansoni plexin 0.0011 0.0062 0.0059
Loa Loa (eye worm) hypothetical protein 0.0008 0.0038 0.0035
Entamoeba histolytica tyrosin kinase, putative 0.0005 0.001 1
Schistosoma mansoni hypothetical protein 0.0011 0.0062 0.0059
Echinococcus multilocularis semaphorin 5B 0.0008 0.0038 0.0038
Schistosoma mansoni lipoxygenase 0.0087 0.0633 0.063
Schistosoma mansoni rab6-interacting 0.0021 0.0133 0.013
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0003 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0123 0.012
Echinococcus multilocularis exocyst complex component 2 0.0004 0.0003 0.0003
Brugia malayi hypothetical protein 0.0021 0.0133 0.013
Onchocerca volvulus 0.0021 0.0133 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0008 0.0038 0.0035
Loa Loa (eye worm) hypothetical protein 0.0093 0.0683 0.0681
Echinococcus multilocularis Polycystic kidney disease protein 0.0021 0.0133 0.0133
Loa Loa (eye worm) plexin A 0.0023 0.015 0.0147
Echinococcus multilocularis hypothetical protein 0.0008 0.0038 0.0038
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0003 0.5
Echinococcus multilocularis calcium release activated calcium channel 0.1323 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0003 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0004 0.0003 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0038 0.0035
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.0003 0.5
Echinococcus multilocularis transcription factor collier 0.0004 0.0003 0.0003
Schistosoma mansoni loxhd1 0.0021 0.0133 0.013
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0004 0.0003 0.5
Echinococcus granulosus calcium release activated calcium channel 0.1323 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0133 0.013
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0004 0.0003 0.5
Loa Loa (eye worm) hypothetical protein 0.1323 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0124 0.0915 0.0915
Echinococcus granulosus semaphorin 1A 0.0008 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.0008 0.0038 0.0035
Echinococcus granulosus RUN 0.0021 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0011 0.0062 0.0059
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0124 0.0915 0.0915
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0133 0.0133
Schistosoma mansoni hypothetical protein 0.0008 0.0038 0.0035
Echinococcus granulosus plexin a4 0.0023 0.015 0.015
Brugia malayi hypothetical protein 0.0008 0.0038 0.0035
Loa Loa (eye worm) doublecortin family protein 0.0021 0.0133 0.013
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0133 0.0133
Schistosoma mansoni semaphorin 5-related 0.0008 0.0038 0.0035
Brugia malayi hypothetical protein 0.0008 0.0038 0.0035
Brugia malayi Sema domain containing protein 0.0008 0.0038 0.0035
Schistosoma mansoni rab6-interacting 0.0021 0.0133 0.013
Brugia malayi plexin A 0.0023 0.015 0.0147
Loa Loa (eye worm) hypothetical protein 0.0008 0.0038 0.0035
Loa Loa (eye worm) hypothetical protein 0.0021 0.0133 0.013
Echinococcus granulosus transcription factor collier 0.0004 0.0003 0.0003
Schistosoma mansoni plexin 0.0019 0.0123 0.012
Schistosoma mansoni lipoxygenase 0.0124 0.0915 0.0912
Echinococcus granulosus semaphorin 5B 0.0008 0.0038 0.0038
Echinococcus granulosus exocyst complex component 2 0.0004 0.0003 0.0003
Brugia malayi Plexin repeat family protein 0.0019 0.0123 0.012
Brugia malayi hypothetical protein 0.0021 0.0133 0.013

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.4 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) = 4.9 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) = 9.8 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) = 13.2 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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