TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 273.137 | Formula: C18H16BNO
H donors: 0 H acceptors: 0 LogP: 4.29 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)[B-]1(OCc2[n+]1cccc2)c1ccccc1
InChi: 1S/C18H16BNO/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)20-14-8-7-13-18(20)15-21-19/h1-14H,15H2
InChiKey: UWSCJSOSXINLMD-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 1		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 granulosus	calcium release activated calcium channel	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
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
Loa Loa (eye worm)	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
Schistosoma japonicum	IPR012446,Protein of unknown function DUF1650,domain-containing	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0318	0.1411	0.1411
Onchocerca volvulus		0.0054	0.0108	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Onchocerca volvulus		0.0054	0.0108	1
Echinococcus multilocularis	cysteine protease	0.0054	0.0108	0.0148
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Brugia malayi	hypothetical protein	0.0035	0.0012	0.0012
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0294	0.1296	0.203
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0054	0.0108	0.0148
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0106	0.0362	0.0567
Loa Loa (eye worm)	aminopeptidase N	0.0035	0.0012	0.0012
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0058	0.0058
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Leishmania major	cysteine peptidase A (CPA)	0.0054	0.0108	0.2748
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0108	0.0108
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0035	0.0012	0.0344
Plasmodium vivax	vivapain-2	0.0054	0.0108	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.0108	0.0748
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0106	0.0362	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Mycobacterium ulcerans	aminopeptidase N PepN	0.0035	0.0012	0.5
Brugia malayi	hypothetical protein	0.1323	0.6383	0.6383
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.0012	0.0017
Onchocerca volvulus		0.0054	0.0108	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0054	0.0108	0.0148
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0058	0.008
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0054	0.0108	0.0148
Schistosoma mansoni	Protein orai-1	0.1323	0.6383	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.0012	0.0017
Brugia malayi	hypothetical protein	0.0318	0.1411	0.1411
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0058	0.008
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.0012	0.0017
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.006	0.0137	0.0215
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0108	0.2997
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0106	0.0362	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Brugia malayi	Papain family cysteine protease containing protein	0.0054	0.0108	0.0108
Leishmania major	cathepsin L-like protease	0.0054	0.0108	0.2748
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0054	0.0108	0.5
Toxoplasma gondii	cathepsin B	0.0106	0.0362	1
Loa Loa (eye worm)	cysteine protease	0.0054	0.0108	0.0108
Onchocerca volvulus		0.0054	0.0108	1
Loa Loa (eye worm)	hypothetical protein	0.0318	0.1411	0.1411
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0108	0.0108
Onchocerca volvulus		0.0054	0.0108	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0108	0.0108
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0108	0.0108
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.0012	0.0017
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0054	0.0108	0.0108
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.0108	0.017
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.0108	1
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0108	0.0108
Giardia lamblia	Cathepsin B precursor	0.0106	0.0362	0.5
Loa Loa (eye worm)	cathepsin B	0.0106	0.0362	0.0362
Echinococcus multilocularis	integrin beta 2	0.1512	0.7319	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0058	0.0091
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0106	0.0362	1
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0035	0.0012	0.0017
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0108	0.2997
Leishmania major	cathepsin L-like protease	0.0054	0.0108	0.2748
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.0012	0.0017
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0108	0.0108
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Echinococcus granulosus	cathepsin l1	0.0054	0.0108	0.0148
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0058	0.0091
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0058	0.0091
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0054	0.0108	0.2997
Brugia malayi	Peptidase family M1 containing protein	0.0035	0.0012	0.0012
Echinococcus granulosus	integrin beta 2	0.1512	0.7319	1
Schistosoma mansoni	integrin beta subunit	0.1194	0.5748	0.9004
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0294	0.1296	0.203
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0058	0.008
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0058	0.008
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0106	0.0362	0.2722
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.0108	0.017
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0058	0.0058
Entamoeba histolytica	cysteine protease, putative	0.0054	0.0108	1
Onchocerca volvulus	Cathepsin L homolog	0.0054	0.0108	1
Onchocerca volvulus		0.0054	0.0108	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0108	0.2997
Onchocerca volvulus	Cathepsin F homolog	0.0054	0.0108	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0054	0.0108	0.0108
Echinococcus multilocularis	cathepsin b	0.0294	0.1296	0.177
Giardia lamblia	Cathepsin B precursor	0.0106	0.0362	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0035	0.0012	0.0019
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Loa Loa (eye worm)	ctsf protein	0.0054	0.0108	0.0108
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.0108	0.0748
Echinococcus granulosus	cathepsin l1	0.0054	0.0108	0.0148
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0035	0.0012	0.0344
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0108	0.0108
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0108	0.2997
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0054	0.0108	0.0748
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Schistosoma mansoni	Protein orai-1	0.1323	0.6383	1
Onchocerca volvulus		0.0054	0.0108	1
Echinococcus granulosus	calcium release activated calcium channel	0.1323	0.6383	0.8722
Leishmania major	cathepsin L-like protease	0.0054	0.0108	0.2748
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0108	0.2997
Brugia malayi	Peptidase family M1 containing protein	0.0035	0.0012	0.0012
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.0108	0.017
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Loa Loa (eye worm)	integrin beta-2	0.2054	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0294	0.1296	0.203
Echinococcus granulosus	aminopeptidase N	0.0035	0.0012	0.0017
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0054	0.0108	0.0108
Trypanosoma cruzi	cruzipain precursor, putative	0.0054	0.0108	0.0748
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0294	0.1296	1
Echinococcus multilocularis	cathepsin b	0.0294	0.1296	0.177
Leishmania major	cathepsin L-like protease	0.0054	0.0108	0.2748
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0054	0.0108	0.2997
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0108	0.2997
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0108	0.2997
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Loa Loa (eye worm)	hypothetical protein	0.0294	0.1296	0.1296
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0294	0.1296	0.203
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0108	0.2997
Brugia malayi	cathepsin L-like precursor	0.0054	0.0108	0.0108
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.0108	1
Onchocerca volvulus	Cathepsin L homolog	0.0054	0.0108	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0108	0.2997
Leishmania major	cathepsin L-like protease	0.0054	0.0108	0.2748
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0108	0.0108
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0054	0.0108	0.5
Brugia malayi	Kelch motif family protein	0.0318	0.1411	0.1411
Leishmania major	cathepsin L-like protease	0.0054	0.0108	0.2748
Giardia lamblia	Cathepsin B precursor	0.0106	0.0362	0.5
Loa Loa (eye worm)	fibroinase	0.0054	0.0108	0.0108
Leishmania major	cathepsin L-like protease	0.0054	0.0108	0.2748
Loa Loa (eye worm)	hypothetical protein	0.1323	0.6383	0.6383
Brugia malayi	cathepsin B-like cysteine proteinase	0.0294	0.1296	0.1296
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0108	0.0108
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.0012	0.0017
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.079	0.3746	0.5118
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.0108	0.0748
Onchocerca volvulus		0.0054	0.0108	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0054	0.0108	0.0148
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.0012	0.0017
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Plasmodium vivax	vivapain-2	0.0054	0.0108	0.5
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0108	0.0108
Echinococcus multilocularis	cathepsin L cysteine protease	0.0054	0.0108	0.0148
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0108	0.0108
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.0108	0.0748
Leishmania major	cathepsin L-like protease	0.0054	0.0108	0.2748
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0108	0.0108
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.0012	0.0017
Echinococcus multilocularis	aminopeptidase N	0.0035	0.0012	0.0017
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0054	0.0108	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.0108	1
Echinococcus multilocularis	calcium release activated calcium channel	0.1323	0.6383	0.8722
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0108	0.2997
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.0108	0.2748
Echinococcus granulosus	cathepsin b	0.0294	0.1296	0.177
Echinococcus granulosus	cathepsin b	0.0294	0.1296	0.177
Echinococcus multilocularis	cysteine protease	0.0054	0.0108	0.0148
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.0012	0.0017
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0054	0.0108	0.0148

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10.2 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)	= 10.7 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)	= 34.9 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)	= 41.5 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: CHEMBL2386001

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 1781065