TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 239.121 | Formula: C15H18BNO
H donors: 1 H acceptors: 0 LogP: 3.52 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: C1CC[NH2+][B-](O1)(c1ccccc1)c1ccccc1
InChi: 1S/C15H18BNO/c1-3-8-14(9-4-1)16(17-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13,17H2
InChiKey: WNWXZESRWSPEHI-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
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
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 multilocularis	calcium release activated calcium channel	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	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
Echinococcus granulosus	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	protein kinase, putative	0.0042	0.0066	0.0058
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0065	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0041	0.0065	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0052	0.0121	0.0182
Schistosoma mansoni	serine/threonine protein kinase	0.0094	0.0334	0.0501
Treponema pallidum	catabolite gene activator (Crp)	0.0041	0.0065	0.5
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0094	0.0334	0.5
Plasmodium falciparum	cGMP-dependent protein kinase	0.0042	0.0066	1
Trichomonas vaginalis	cAMP-dependent protein kinase type I-beta regulatory subunit, putative	0.0041	0.0065	0.0477
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0041	0.0065	0.5
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0065	0.0186	0.0279
Echinococcus granulosus	hyperpolarization activated cyclic	0.0065	0.0186	0.0279
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0094	0.0334	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0292	0.1357	1
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0041	0.0065	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0041	0.0065	1
Schistosoma mansoni	Protein orai-1	0.1323	0.6665	1
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0065	0.0186	0.0279
Echinococcus granulosus	cAMP dependent protein kinase regulatory	0.0041	0.0065	0.0097
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0065	0.0186	0.0183
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0041	0.0065	0.5
Brugia malayi	N-terminal motif family protein	0.0041	0.0065	0.0097
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0316	0.1478	0.2141
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0041	0.0065	0.1901
Echinococcus multilocularis	voltage gated potassium channel	0.0094	0.0334	0.0408
Schistosoma mansoni	similar to Protein C20orf152 homolog	0.0041	0.0065	0.0097
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0065	0.0186	0.0279
Schistosoma mansoni	60S ribosomal protein L21	0.0052	0.0121	0.0182
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0065	0.0186	0.0183
Echinococcus granulosus	cAMP dependent protein kinase type II regulatory	0.0041	0.0065	0.0097
Brugia malayi	Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog	0.0041	0.0065	0.0097
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0091	0.0667
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0065	0.5
Brugia malayi	Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative	0.0041	0.0065	0.0097
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.0066	0.01
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0334	0.2461
Schistosoma mansoni	kinase	0.0048	0.0097	0.0145
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0065	0.0186	0.0279
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0065	0.5
Treponema pallidum	cyclic nucleotide binding protein	0.0041	0.0065	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.0066	0.01
Brugia malayi	Egg laying defective protein 4	0.0042	0.0066	0.01
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0041	0.0065	0.1901
Schistosoma mansoni	voltage-gated potassium channel	0.0344	0.1626	0.244
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0065	0.0186	0.137
Echinococcus granulosus	voltage gated potassium channel	0.0094	0.0334	0.0501
Trypanosoma brucei	protein kinase A regulatory subunit	0.0041	0.0065	0.1901
Mycobacterium ulcerans	transmembrane transport protein	0.0041	0.0065	0.5
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0316	0.1478	0.2218
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0334	0.2461
Schistosoma mansoni	hypothetical protein	0.0041	0.0065	0.0097
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0065	0.5
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0041	0.0065	0.0097
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0316	0.1478	0.2218
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0094	0.0334	0.0501
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0041	0.0065	0.5
Trypanosoma brucei	Flagellar Member 6	0.0041	0.0065	0.1901
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0042	0.0066	0.0002
Schistosoma mansoni	cyclic nucleotide-gated ion channel	0.0041	0.0065	0.0097
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0041	0.0065	0.5
Treponema pallidum	catabolite gene activator	0.0041	0.0065	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0334	0.2461
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0042	0.0066	0.01
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0065	0.0186	0.0183
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0094	0.0334	0.0271
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0042	0.0066	0.0002
Plasmodium vivax	CAMP-dependent protein kinase regulatory subunit, putative	0.0041	0.0065	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0344	0.1626	0.244
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0041	0.0065	0.0477
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0065	0.5
Schistosoma mansoni	camp-dependent protein kinase regulatory chain	0.0041	0.0065	0.0097
Brugia malayi	cAMP-dependent protein kinase regulatory chain, putative	0.0041	0.0065	0.0097
Echinococcus granulosus	calcium release activated calcium channel	0.1323	0.6665	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0334	0.0271
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0292	0.1357	1
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0042	0.0066	0.0002
Brugia malayi	olfactory channel protein osm-9	0.0114	0.0439	0.0658
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0065	0.0186	0.0279
Leishmania major	protein kinase, putative	0.0042	0.0066	0.0058
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0041	0.0065	0.0477
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0041	0.0065	0.0097
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0041	0.0065	0.0097
Echinococcus granulosus	hyperpolarization activated cyclic	0.0065	0.0186	0.0279
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0094	0.0334	0.0501
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0041	0.0065	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0065	0.0477
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0041	0.0065	0.0097
Loa Loa (eye worm)	hypothetical protein	0.1323	0.6665	0.6643
Mycobacterium ulcerans	transcriptional regulatory protein	0.0041	0.0065	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0316	0.1478	0.1422
Brugia malayi	hypothetical protein	0.1323	0.6665	1
Loa Loa (eye worm)	hypothetical protein	0.1971	1	1
Toxoplasma gondii	hypothetical protein	0.1971	1	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0186	0.0122
Schistosoma mansoni	camp-dependent rap1 guanine-nucleotide exchange factor	0.0041	0.0065	0.0097
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0065	0.0186	0.137
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0334	0.2461
Echinococcus granulosus	cGMP dependent protein kinase	0.0042	0.0066	0.01
Loa Loa (eye worm)	hypothetical protein	0.1971	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0334	0.2461
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0094	0.0334	0.0408
Echinococcus multilocularis	expressed conserved protein	0.0042	0.0066	0.0002
Schistosoma mansoni	voltage-gated potassium channel	0.0094	0.0334	0.0501
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0334	0.2461
Brugia malayi	serine/threonine-protein kinase plk-2	0.0094	0.0334	0.0501
Schistosoma mansoni	Protein orai-1	0.1323	0.6665	1
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0042	0.0066	0.0002
Trypanosoma brucei	cAMP response protein 1, putative	0.0041	0.0065	0.1901
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0065	0.0186	0.0183
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.0334	1
Trypanosoma brucei	cAMP binding protein, putative	0.0041	0.0065	0.1901
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0091	0.0667
Schistosoma mansoni	camp-dependent protein kinase type II regulatory subunit	0.0041	0.0065	0.0097
Plasmodium vivax	rap guanine nucleotide exchange factor, putative	0.0041	0.0065	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0094	0.0334	0.0501
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.0066	0.01
Mycobacterium ulcerans	regulatory protein	0.0041	0.0065	0.5
Schistosoma mansoni	camp-dependent protein kinase type II-alpha regulatory subunit	0.0041	0.0065	0.0097
Giardia lamblia	Kinase, PLK	0.0094	0.0334	1
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0042	0.0066	0.01
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0065	0.0186	0.0279
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0041	0.0065	0.0097
Echinococcus granulosus	cAMP dependent protein kinase type I beta	0.0041	0.0065	0.0097
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0041	0.0065	0.0097
Schistosoma mansoni	voltage-gated potassium channel	0.0065	0.0186	0.0279
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0065	0.0186	0.0122
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0065	0.0186	0.0183
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0065	0.0186	0.0279
Trichomonas vaginalis	cAMP-dependent protein kinase regulatory subunit, putative	0.0041	0.0065	0.0477
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0041	0.0065	0.0097
Echinococcus multilocularis	calcium release activated calcium channel	0.1323	0.6665	1
Echinococcus granulosus	patatin phospholipase domain containing protein	0.0041	0.0065	0.0097
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0065	0.0186	0.0122
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.1971	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0334	0.2461
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0065	0.0186	0.0279
Schistosoma mansoni	voltage-gated potassium channel	0.0094	0.0334	0.0501
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0439	0.0376
Trypanosoma brucei	polo-like protein kinase	0.0094	0.0334	1
Treponema pallidum	cyclic nucleotide binding protein	0.0041	0.0065	0.5
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0065	0.0186	0.0279
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0065	0.0186	0.0279
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0094	0.0334	0.0408
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.0334	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0094	0.0334	1
Loa Loa (eye worm)	hypothetical protein	0.0274	0.1265	0.1208

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.9 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)	= 8.2 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)	= 16.2 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)	= 28.1 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

ChEMBL: CHEMBL2385999

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.

Detailed information for compound 1781063