TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.151 | Formula: C10H11IN8O3
H donors: 3 H acceptors: 5 LogP: -0.05 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: [N-]=[N+]=NC[C@H]1OC([C@@H]([C@@H]1O)O)n1nc(c2c1ncnc2N)I
InChi: 1S/C10H11IN8O3/c11-7-4-8(12)14-2-15-9(4)19(17-7)10-6(21)5(20)3(22-10)1-16-18-13/h2-3,5-6,10,20-21H,1H2,(H2,12,14,15)/t3-,5-,6-,10?/m1/s1
InChiKey: RLXPVMPOXCZAOL-RMXRYUSWSA-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	adenosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Adenosine kinase-like	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus granulosus	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei gambiense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei gambiense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania major	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma cruzi	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Candida albicans	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Onchocerca volvulus		Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma japonicum	ko:K00856 adenosine kinase [EC2.7.1.20], putative	Get druggable targets OG5_128398	All targets in OG5_128398
Cryptosporidium parvum	adenosine kinase like ribokinase	Get druggable targets OG5_128398	All targets in OG5_128398
Babesia bovis	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania donovani	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania mexicana	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma mansoni	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania infantum	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma mansoni	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Toxoplasma gondii	kinase, pfkB family protein	Get druggable targets OG5_128398	All targets in OG5_128398
Neospora caninum	GG10762, related	Get druggable targets OG5_128398	All targets in OG5_128398
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Candida albicans	putative adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania braziliensis	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma congolense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus multilocularis	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma cruzi	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	adenosine kinase, putative	adenosine kinase	345 aa	337 aa	35.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Transmembrane 9 superfamily member 4 homolog	0.0019	0.0126	0.089
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0054	0.0054
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0054	0.0054
Schistosoma mansoni	leucyl-tRNA synthetase	0.0021	0.0152	0.0152
Schistosoma mansoni	Protein orai-1	0.1012	1	1
Echinococcus granulosus	methionine tRNA synthetase	0.0056	0.0495	0.0495
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0054	0.0054
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0054	0.0054
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0015	0.0087	0.0087
Echinococcus multilocularis	adenosine kinase	0.0105	0.0984	0.0984
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Echinococcus granulosus	acyl protein thioesterase 12	0.003	0.0238	0.0238
Leishmania major	methionyl-tRNA synthetase, putative	0.0056	0.0495	0.4708
Loa Loa (eye worm)	hypothetical protein	0.1012	1	1
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0244	0.0244
Echinococcus multilocularis	methionine tRNA synthetase	0.0056	0.0495	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Echinococcus granulosus	acyl protein thioesterase 1	0.003	0.0238	0.0238
Echinococcus granulosus	lamin dm0	0.0031	0.0244	0.0244
Brugia malayi	methionyl-tRNA synthetase	0.0056	0.0495	0.0495
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.0984	1
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.0012	0.0059	0.0059
Echinococcus multilocularis	acyl protein thioesterase 12	0.003	0.0238	0.0238
Trypanosoma cruzi	lysophospholipase, putative	0.003	0.0238	0.1931
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0054	0.0054
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0054	0.0054
Trypanosoma cruzi	hypothetical protein, conserved	0.0019	0.0126	0.0727
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0054	0.0054
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0054	0.0054
Treponema pallidum	leucyl-tRNA synthetase	0.0021	0.0152	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0054	0.0054
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0054	0.0054
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0054	0.0054
Wolbachia endosymbiont of Brugia malayi	esterase	0.003	0.0238	0.2508
Trypanosoma cruzi	methionyl-tRNA synthetase, putative	0.0056	0.0495	0.4708
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0015	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0081	0.0081
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0054	0.0054
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0054	0.0054
Echinococcus granulosus	calcium release activated calcium channel	0.1012	1	1
Schistosoma mansoni	methionine-tRNA synthetase	0.0021	0.0152	0.0152
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0054	0.0054
Loa Loa (eye worm)	methionyl-tRNA synthetase	0.0056	0.0495	0.0495
Echinococcus multilocularis	musashi	0.0031	0.0244	0.0244
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0054	0.0054
Echinococcus granulosus	methionyl tRNA synthetase cytoplasmic	0.0021	0.0152	0.0152
Plasmodium falciparum	methionine--tRNA ligase	0.0056	0.0495	1
Leishmania major	leucyl-tRNA synthetase, putative	0.0021	0.0152	0.1002
Onchocerca volvulus	Ribokinase homolog	0.0012	0.0059	0.0061
Treponema pallidum	methionyl-tRNA synthetase	0.0021	0.0152	0.5
Toxoplasma gondii	phospholipase/carboxylesterase	0.003	0.0238	0.1931
Echinococcus multilocularis	methionyl tRNA synthetase, cytoplasmic	0.0021	0.0152	0.0152
Mycobacterium tuberculosis	Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase)	0.0056	0.0495	1
Brugia malayi	intermediate filament protein	0.0031	0.0244	0.0244
Leishmania major	adenosine kinase, putative	0.0105	0.0984	1
Brugia malayi	ecdysteroid receptor	0.0011	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0984	0.0984
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0054	0.0054
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0054	0.0054
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0152	0.0152
Onchocerca volvulus		0.0031	0.0244	0.2346
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0054	0.0054
Brugia malayi	steroid hormone receptor	0.0011	0.0054	0.0054
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0103	0.0103
Schistosoma mansoni	adenosine kinase	0.0105	0.0984	0.0984
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0152	0.0152
Echinococcus granulosus	lamin	0.0031	0.0244	0.0244
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0059	0.0059
Schistosoma mansoni	lamin	0.0031	0.0244	0.0244
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0054	0.0054
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.0984	1
Schistosoma mansoni	acyl-protein thioesterase 12 (lysophospholipase III)	0.003	0.0238	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0244	0.0244
Brugia malayi	Ribokinase	0.0012	0.0059	0.0059
Onchocerca volvulus		0.0093	0.0865	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0054	0.0054
Echinococcus multilocularis	ribokinase	0.0012	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.003	0.0239	0.0239
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0054	0.0054
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0054	0.0054
Toxoplasma gondii	tRNA ligases class I (M) protein	0.0021	0.0152	0.1002
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0054	0.0054
Brugia malayi	hypothetical protein	0.0012	0.0059	0.0059
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Brugia malayi	nuclear hormone receptor	0.0011	0.0054	0.0054
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0054	0.0054
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.0984	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0054	0.0054
Brugia malayi	protein ZK524.3	0.0021	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0087	0.0087
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0054	0.0054
Trypanosoma cruzi	lysophospholipase, putative	0.003	0.0238	0.1931
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0054	0.0054
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0054	0.0054
Trichomonas vaginalis	methionine-tRNA synthetase, putative	0.0056	0.0495	1
Brugia malayi	Phospholipase/Carboxylesterase family protein	0.003	0.0238	0.0238
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0054	0.0054
Echinococcus multilocularis	lamin dm0	0.0031	0.0244	0.0244
Schistosoma mansoni	methionine-tRNA synthetase	0.0056	0.0495	0.0495
Leishmania major	lysophospholipase, putative	0.003	0.0238	0.1931
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0054	0.0054
Schistosoma mansoni	acyl-protein thioesterase 12 (lysophospholipase III)	0.003	0.0238	0.0238
Trypanosoma brucei	lysophospholipase, putative	0.003	0.0238	0.1931
Plasmodium vivax	methionine--tRNA ligase, putative	0.0056	0.0495	1
Giardia lamblia	Leucyl-tRNA synthetase	0.0021	0.0152	0.2128
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0054	0.0054
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0054	0.0054
Wolbachia endosymbiont of Brugia malayi	methionyl-tRNA synthetase	0.0056	0.0495	1
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0244	0.0244
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0081	0.0081
Toxoplasma gondii	kinase, pfkB family protein	0.0105	0.0984	1
Echinococcus granulosus	adenosine kinase	0.0105	0.0984	0.0984
Mycobacterium ulcerans	leucyl-tRNA synthetase	0.0021	0.0152	0.2128
Echinococcus granulosus	intermediate filament protein	0.0031	0.0244	0.0244
Schistosoma mansoni	coup transcription factor	0.0011	0.0054	0.0054
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0103	0.0103
Onchocerca volvulus		0.0031	0.0244	0.2346
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0054	0.0054
Brugia malayi	methionyl-tRNA synthetase	0.0021	0.0152	0.0152
Onchocerca volvulus		0.0012	0.0059	0.0061
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0071	0.065	0.065
Loa Loa (eye worm)	tyrosyl-tRNA synthetase	0.0035	0.0283	0.0283
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0054	0.0054
Loa Loa (eye worm)	phospholipase/Carboxylesterase	0.003	0.0238	0.0238
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0054	0.0054
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0244	0.0244
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0054	0.0054
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.0984	1
Echinococcus multilocularis	lamin	0.0031	0.0244	0.0244
Schistosoma mansoni	Protein orai-1	0.1012	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Echinococcus multilocularis	calcium release activated calcium channel	0.1012	1	1
Schistosoma mansoni	lamin	0.0031	0.0244	0.0244
Brugia malayi	Adenosine kinase-like	0.0105	0.0984	0.0984
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0054	0.0054
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0054	0.0054
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0054	0.0054
Entamoeba histolytica	methionyl-tRNA synthetase, putative	0.0021	0.0152	1
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0054	0.0054
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0054	0.0054
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0054	0.0054
Schistosoma mansoni	acyl-protein thioesterase 12 (lysophospholipase III)	0.003	0.0238	0.0238
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0054	0.0054
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0054	0.0054
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0054	0.0054
Trypanosoma brucei	methionyl-tRNA synthetase, putative	0.0056	0.0495	0.4708
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0054	0.0054
Mycobacterium leprae	Probable methionyl-tRNA synthase MetS	0.0056	0.0495	1
Echinococcus granulosus	ribokinase	0.0012	0.0059	0.0059
Mycobacterium ulcerans	methionyl-tRNA synthetase	0.0056	0.0495	1
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.0012	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0059	0.0059
Echinococcus multilocularis	acyl protein thioesterase 1	0.003	0.0238	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0054	0.0054
Toxoplasma gondii	methionyl-tRNA synthetase	0.0056	0.0495	0.4708
Onchocerca volvulus	Putative pyridoxal kinase	0.0012	0.0059	0.0061
Chlamydia trachomatis	lysophospholipase esterase	0.003	0.0238	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0054	0.0054
Brugia malayi	olfactory channel protein osm-9	0.0071	0.065	0.065
Schistosoma mansoni	ribokinase	0.0012	0.0059	0.0059
Giardia lamblia	Methionyl-tRNA synthetase	0.0056	0.0495	1
Onchocerca volvulus		0.0035	0.0283	0.2821
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0054	0.0054
Echinococcus multilocularis	leucyl tRNA synthetase	0.0021	0.0152	0.0152
Schistosoma mansoni	adenosine kinase	0.0105	0.0984	0.0984
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0244	0.0244
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0054	0.0054

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 2.1 uM	Inhibition of adenosine kinase-induced MMPR (6-methylmercaptopurine riboside) toxicity in human CEM lymphoblasts	ChEMBL.	8230132
ID50 (functional)	= 5.5 uM	Inhibition of human CEM lymphoblast proliferation	ChEMBL.	8230132
Ki (binding)	= 8.5 uM	Inhibition of human placental adenosine kinase	ChEMBL.	8230132

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: CHEMBL607762

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 1105021