Detailed information for compound 1781069

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.236 | Formula: C23H21BN2O2
  • H donors: 2 H acceptors: 1 LogP: 5.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[B-]([NH2+][C@H]1Cc1c[nH]c2c1cccc2)(c1ccccc1)c1ccccc1
  • InChi: 1S/C23H21BN2O2/c27-23-22(15-17-16-25-21-14-8-7-13-20(17)21)26-24(28-23,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,16,22,25H,15,26H2/t22-/m0/s1
  • InChiKey: IQVVEGFMDLMSCI-QFIPXVFZSA-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 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
Echinococcus multilocularis 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
Loa Loa (eye worm) hypothetical protein 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
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 hypothetical protein Get druggable targets OG5_130743 All targets in OG5_130743

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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Echinococcus granulosus calcium release activated calcium channel 0.1323 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1323 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0205 0.0205
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Schistosoma mansoni Protein orai-1 0.1323 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0205 0.0205
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0205 0.0205
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0205 0.0205
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0205 0.0205
Schistosoma mansoni Protein orai-1 0.1323 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Echinococcus multilocularis calcium release activated calcium channel 0.1323 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0205 0.0205
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0205 0.0205
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0205 0.0205
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0205 0.0205
Toxoplasma gondii exonuclease III APE 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.9 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) = 14.7 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
Inhibition (binding) Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx up to 500 uM after 5 mins by FLIPR assay ChEMBL. 23602525
Inhibition (binding) Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx up to 500 uM 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.