TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 730.235 | Formula: C25H32Br3NO9
H donors: 7 H acceptors: 7 LogP: 1.96 Rotable bonds: 4
Rule of 5 violations (Lipinski): 3
SMILES: C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)[C@@H]([C@]4(O)C(C)C)OC(=O)c1[nH]c(c(c1Br)Br)Br)C)O)O
InChi: 1S/C25H32Br3NO9/c1-9(2)22(34)17(37-16(31)13-11(26)12(27)15(28)29-13)23(35)18(4)8-21(33)19(22,5)25(23,36)24(38-21)14(30)10(3)6-7-20(18,24)32/h9-10,14,17,29-30,32-36H,6-8H2,1-5H3/t10-,14+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1
InChiKey: BQSPTYKMBASMDW-LYRWLFFSSA-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
Oryctolagus cuniculus	Ryanodine receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Ryanodine Receptor TM 4-6 family protein	Get druggable targets OG5_129275	All targets in OG5_129275
Echinococcus granulosus	ryanodine receptor 44f	Get druggable targets OG5_129275	All targets in OG5_129275
Echinococcus granulosus	ryanodine receptor 44f	Get druggable targets OG5_129275	All targets in OG5_129275
Loa Loa (eye worm)	ryanodine receptor	Get druggable targets OG5_129275	All targets in OG5_129275
Schistosoma mansoni	ryanodine receptor related	Get druggable targets OG5_129275	All targets in OG5_129275
Schistosoma japonicum	Ryanodine receptor 3, putative	Get druggable targets OG5_129275	All targets in OG5_129275
Echinococcus multilocularis	ryanodine receptor 44f	Get druggable targets OG5_129275	All targets in OG5_129275
Loa Loa (eye worm)	ryanodine receptor	Get druggable targets OG5_129275	All targets in OG5_129275
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129275	All targets in OG5_129275
Schistosoma japonicum	ko:K04963 ryanodine receptor 3 (brain), putative	Get druggable targets OG5_129275	All targets in OG5_129275
Echinococcus multilocularis	ryanodine receptor 44f	Get druggable targets OG5_129275	All targets in OG5_129275
Schistosoma japonicum	ko:K05327 ryanodine receptor, invertebrate, putative	Get druggable targets OG5_129275	All targets in OG5_129275

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
Toxoplasma gondii	aurora kinase	0.1282	1	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0418	0.3083	0.2592
Entamoeba histolytica	protein kinase, putative	0.1282	1	1
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.0056	0.0182	0.0088
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0418	0.3083	0.2592
Trichomonas vaginalis	AGC family protein kinase	0.0418	0.3083	0.235
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0801	0.6145	0.5871
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.1199	0.9334	0.9334
Brugia malayi	protein kinase C II.	0.0418	0.3083	0.2823
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0418	0.3083	0.2592
Loa Loa (eye worm)	ryanodine receptor	0.0069	0.0282	0.0282
Trichomonas vaginalis	AGC family protein kinase	0.1199	0.9334	0.9263
Echinococcus multilocularis	nervana 2	0.078	0.5982	0.5696
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0418	0.3083	0.2592
Echinococcus granulosus	NDR protein kinase	0.0418	0.3083	0.2592
Brugia malayi	p70 ribosomal S6 kinase beta	0.1199	0.9334	0.9309
Echinococcus granulosus	nervana 2	0.078	0.5982	0.5696
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0418	0.3083	0.2592
Schistosoma mansoni	serine/threonine protein kinase	0.0418	0.3083	0.3017
Plasmodium falciparum	serine/threonine protein kinase, putative	0.1282	1	1
Brugia malayi	serine/threonine kinase 12	0.1282	1	1
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0153	0.0958	0.0619
Schistosoma mansoni	serine/threonine protein kinase	0.0418	0.3083	0.3017
Schistosoma mansoni	serine/threonine protein kinase	0.0418	0.3083	0.3017
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0801	0.6145	0.5737
Trichomonas vaginalis	AGC family protein kinase	0.1199	0.9334	0.9263
Echinococcus granulosus	protein kinase c epsilon type	0.0418	0.3083	0.2592
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0398	0.2919	0.2169
Trichomonas vaginalis	AGC family protein kinase	0.0418	0.3083	0.235
Brugia malayi	Protein kinase domain containing protein	0.0153	0.0958	0.0619
Schistosoma mansoni	atypical protein kinase C	0.0418	0.3083	0.3017
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.1282	1	1
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.1282	1	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0418	0.3083	0.2592
Trypanosoma brucei	aurora B kinase	0.1282	1	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.1199	0.9334	0.9334
Schistosoma mansoni	protein kinase	0.1282	1	1
Entamoeba histolytica	protein kinase, putative	0.1199	0.9334	0.9263
Echinococcus granulosus	nervana 2	0.078	0.5982	0.5696
Brugia malayi	Hr1 repeat family protein	0.0418	0.3083	0.2823
Trichomonas vaginalis	AGC family protein kinase	0.1282	1	1
Trichomonas vaginalis	AGC family protein kinase	0.1199	0.9334	0.9263
Trichomonas vaginalis	AGC family protein kinase	0.1282	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0418	0.3083	0.235
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0153	0.0958	0.0958
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.1282	1	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.1199	0.9334	0.9316
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0012	0.0012
Schistosoma mansoni	serine/threonine protein kinase	0.0418	0.3083	0.3017
Echinococcus granulosus	serine threonine protein kinase nrc	0.0801	0.6145	0.5871
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0801	0.6145	0.6041
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0418	0.3083	0.3083
Echinococcus granulosus	aurora kinase A	0.1282	1	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0418	0.3083	0.2592
Entamoeba histolytica	protein kinase 2, putative	0.0801	0.6145	0.5737
Brugia malayi	Ryanodine Receptor TM 4-6 family protein	0.0184	0.1207	0.0877
Echinococcus multilocularis	rac serine:threonine kinase	0.0801	0.6145	0.5871
Echinococcus granulosus	protein kinase c iota type	0.0418	0.3083	0.2592
Brugia malayi	Protein kinase domain containing protein	0.0418	0.3083	0.2823
Echinococcus multilocularis	serine threonine protein kinase	0.0418	0.3083	0.2592
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0418	0.3083	0.2592
Echinococcus granulosus	Glutaredoxin protein 5	0.078	0.5982	0.5696
Echinococcus granulosus	ryanodine receptor 44f	0.0149	0.0926	0.0282
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0801	0.6145	0.6041
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0418	0.3083	0.2592
Trichomonas vaginalis	AGC family protein kinase	0.1282	1	1
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0153	0.0958	0.0316
Entamoeba histolytica	protein kinase, putative	0.1282	1	1
Loa Loa (eye worm)	AUR protein kinase	0.1282	1	1
Echinococcus granulosus	serine/threonine protein kinase	0.0801	0.6145	0.5871
Echinococcus multilocularis	protein kinase c iota type	0.0418	0.3083	0.2592
Trichomonas vaginalis	AGC family protein kinase	0.1199	0.9334	0.9263
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0418	0.3083	0.3083
Echinococcus granulosus	Protein kinase C brain isozyme	0.0418	0.3083	0.2592
Trypanosoma cruzi	Protein kinase B	0.0801	0.6145	0.6041
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.078	0.5982	0.5696
Echinococcus granulosus	serine:threonine protein kinase N2	0.0418	0.3083	0.2592
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0153	0.0958	0.0316
Trichomonas vaginalis	AGC family protein kinase	0.1199	0.9334	0.9263
Trichomonas vaginalis	AGC family protein kinase	0.1199	0.9334	0.9263
Schistosoma mansoni	ryanodine receptor related	0.0184	0.1207	0.1123
Loa Loa (eye worm)	AUR protein kinase	0.1282	1	1
Entamoeba histolytica	protein kinase domain containing protein	0.1282	1	1
Brugia malayi	Protein kinase domain containing protein	0.1199	0.9334	0.9309
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0418	0.3083	0.3083
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0801	0.6145	0.5871
Schistosoma mansoni	serine/threonine protein kinase	0.1282	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0418	0.3083	0.3017
Entamoeba histolytica	protein kinase, putative	0.1199	0.9334	0.9263
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0801	0.6145	0.5737
Entamoeba histolytica	protein kinase , putative	0.1282	1	1
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0153	0.0958	0.0958
Schistosoma mansoni	serine/threonine protein kinase	0.0153	0.0958	0.0872
Brugia malayi	Protein kinase domain containing protein	0.0418	0.3083	0.2823
Schistosoma mansoni	serine/threonine-protein kinase	0.0801	0.6145	0.6108
Trichomonas vaginalis	AGC family protein kinase	0.0418	0.3083	0.235
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.1282	1	1
Brugia malayi	serine/threonine-protein kinase 6	0.1282	1	1
Echinococcus multilocularis	ryanodine receptor 44f	0.0149	0.0926	0.0282
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.1282	1	1
Trichomonas vaginalis	AGC family protein kinase	0.1282	1	1
Echinococcus multilocularis	aurora kinase A	0.1282	1	1
Loa Loa (eye worm)	ryanodine receptor	0.0043	0.0079	0.0079
Schistosoma mansoni	serine/threonine-protein kinase	0.0801	0.6145	0.6108
Echinococcus multilocularis	nervana 2	0.078	0.5982	0.5696
Schistosoma mansoni	serine/threonine protein kinase	0.0418	0.3083	0.3017
Echinococcus multilocularis	protein kinase c epsilon type	0.0418	0.3083	0.2592
Giardia lamblia	Aurora kinase	0.1282	1	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0418	0.3083	0.3083
Entamoeba histolytica	protein kinase, putative	0.1199	0.9334	0.9263
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0663	0.0663
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.078	0.5982	0.5696
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.1282	1	1
Entamoeba histolytica	protein kinase, putative	0.0418	0.3083	0.235
Trypanosoma cruzi	aurora B kinase, putative	0.1282	1	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0418	0.3083	0.3083
Leishmania major	protein kinase, putative	0.1282	1	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.078	0.5982	0.5696
Echinococcus granulosus	protein kinase C gamma type	0.0418	0.3083	0.2592
Loa Loa (eye worm)	hypothetical protein	0.0418	0.3083	0.3083
Trichomonas vaginalis	AGC family protein kinase	0.1199	0.9334	0.9263
Schistosoma mansoni	serine/threonine protein kinase	0.0418	0.3083	0.3017
Schistosoma mansoni	serine/threonine kinase	0.0418	0.3083	0.3017
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0418	0.3083	0.2592
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0418	0.3083	0.3083
Loa Loa (eye worm)	AUR protein kinase	0.1282	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10 uM	Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay	ChEMBL.	2435905
LD50 (ADMET)	> 20 mg kg-1	Toxicity in ip dosed Mus musculus Swiss-Webster (mouse) assessed as mortality measured after 24 hr	ChEMBL.	2435905

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: CHEMBL2273049

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1803763