TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 294.199 | Formula: C18H23BN2O
H donors: 1 H acceptors: 0 LogP: 2.99 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N1CC[N+]2(CC1)CCO[B-]2(c1ccccc1)c1ccccc1
InChi: 1S/C18H23BN2O/c1-3-7-17(8-4-1)19(18-9-5-2-6-10-18)21(15-16-22-19)13-11-20-12-14-21/h1-10,20H,11-16H2
InChiKey: RXGJVWLWZUMSDO-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	transient receptor potential cation channel, subfamily V, member 6	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	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131423	All targets in OG5_131423
Brugia malayi	hypothetical protein	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
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	sulfide quinone reductase	0.0038	0.0268	0.0268
Mycobacterium tuberculosis	Probable oxidoreductase	0.0145	0.1075	0.2803
Brugia malayi	glutathione reductase	0.0418	0.3146	0.2958
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0145	0.1075	0.2803
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0038	0.0268	0.5
Trichomonas vaginalis	mercuric reductase, putative	0.0145	0.1075	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0418	0.3146	1
Schistosoma mansoni	glutamate synthase	0.0038	0.0268	0.0268
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0145	0.1075	0.2803
Schistosoma mansoni	sulfide quinone reductase	0.0038	0.0268	0.0268
Treponema pallidum	NADH oxidase	0.0145	0.1075	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0145	0.1075	0.2803
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0145	0.1075	0.2803
Toxoplasma gondii	thioredoxin reductase	0.0418	0.3146	1
Echinococcus granulosus	calcium release activated calcium channel	0.1323	1	1
Schistosoma mansoni	glutamate synthase	0.0038	0.0268	0.0268
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0145	0.1075	0.2803
Plasmodium falciparum	glutathione reductase	0.0145	0.1075	0.2803
Schistosoma mansoni	Protein orai-1	0.1323	1	1
Echinococcus multilocularis	NADPH:adrenodoxin oxidoreductase	0.0038	0.0268	0.0268
Echinococcus multilocularis	glutamate synthase	0.0038	0.0268	0.0268
Echinococcus multilocularis	sulfide:quinone oxidoreductase	0.0038	0.0268	0.0268
Schistosoma mansoni	disulfide oxidoreductase	0.0038	0.0268	0.0268
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0145	0.1075	0.2803
Echinococcus multilocularis	apoptosis inducing factor 1 mitochondrial	0.0038	0.0268	0.0268
Schistosoma mansoni	Protein orai-1	0.1323	1	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0038	0.0268	0.0268
Loa Loa (eye worm)	glutathione reductase	0.0418	0.3146	0.2958
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0145	0.1075	0.2803
Trichomonas vaginalis	glutathione reductase, putative	0.0145	0.1075	1
Plasmodium vivax	glutathione reductase, putative	0.0418	0.3146	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0145	0.1075	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0145	0.1075	0.2803
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0038	0.0268	0.0268
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0145	0.1075	0.0829
Plasmodium falciparum	glutathione reductase	0.0418	0.3146	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0145	0.1075	0.2803
Echinococcus granulosus	apoptosis inducing factor 1 mitochondrial	0.0038	0.0268	0.0268
Brugia malayi	olfactory channel protein osm-9	0.0093	0.0683	0.0427
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0145	0.1075	0.1075
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0145	0.1075	0.2803
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0418	0.3146	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0145	0.1075	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0145	0.1075	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0145	0.1075	0.2803
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0145	0.1075	0.2803
Brugia malayi	Thioredoxin reductase	0.0418	0.3146	0.2958
Echinococcus multilocularis	transient receptor potential cation channel	0.0003	0.000000011441	0.000000011441
Trypanosoma brucei	trypanothione reductase	0.0418	0.3146	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0145	0.1075	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0106	0.0783	0.053
Schistosoma mansoni	hypothetical protein	0.0038	0.0268	0.0268
Echinococcus granulosus	thioredoxin glutathione reductase	0.0418	0.3146	0.3146
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0145	0.1075	0.2803
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0145	0.1075	0.1075
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0145	0.1075	1
Loa Loa (eye worm)	hypothetical protein	0.1323	1	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0038	0.0268	0.0268
Onchocerca volvulus		0.0038	0.0268	0.5
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0145	0.1075	0.2803
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0145	0.1075	0.2803
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0145	0.1075	0.2803
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0145	0.1075	0.2803
Plasmodium falciparum	thioredoxin reductase	0.0145	0.1075	0.2803
Echinococcus multilocularis	pyridine nucleotide disulfide oxidoreductase	0.0038	0.0268	0.0268
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0038	0.0268	0.5
Echinococcus granulosus	sulfide:quinone oxidoreductase	0.0038	0.0268	0.0268
Plasmodium vivax	thioredoxin reductase, putative	0.0418	0.3146	1
Echinococcus multilocularis	calcium release activated calcium channel	0.1323	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0145	0.1075	1
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0038	0.0268	0.5
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0038	0.0268	0.0268
Leishmania major	trypanothione reductase	0.0418	0.3146	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0145	0.1075	0.2803
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0145	0.1075	0.2803
Echinococcus granulosus	pyridine nucleotide disulfide oxidoreductase	0.0038	0.0268	0.0268
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0145	0.1075	0.1075
Echinococcus granulosus	NADPH:adrenodoxin oxidoreductase	0.0038	0.0268	0.0268
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0038	0.0268	0.5
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0683	0.0427
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0145	0.1075	0.2803
Entamoeba histolytica	thioredoxin reductase, putative	0.0038	0.0268	0.5
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0145	0.1075	1
Loa Loa (eye worm)	thioredoxin reductase	0.0418	0.3146	0.2958
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0145	0.1075	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0145	0.1075	0.2803
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0106	0.0783	0.053
Echinococcus granulosus	transient receptor potential cation channel	0.0003	0.000000011441	0.000000011441
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0145	0.1075	0.2803
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0145	0.1075	0.2803
Echinococcus multilocularis	transient receptor potential cation channel	0.0003	0.000000011441	0.000000011441
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0145	0.1075	1
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0038	0.0268	0.5
Echinococcus granulosus	glutamate synthase	0.0038	0.0268	0.0268
Trypanosoma cruzi	trypanothione reductase, putative	0.0145	0.1075	0.2803
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0418	0.3146	0.3146
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0038	0.0268	0.5
Plasmodium falciparum	thioredoxin reductase	0.0418	0.3146	1
Schistosoma mansoni	glutamate synthase	0.0038	0.0268	0.0268
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0145	0.1075	0.2803

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.2 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)	= 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)	= 15 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)	= 24.3 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: CHEMBL2386000

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 1781064