TDR Targets

Basic information

Technical information

TDR Targets ID: 159887
Name: (2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d] pyrimidin-7-yl)-5-ethyloxolane-3,4-diol
MW: 390.177 | Formula: C12H15IN4O3
H donors: 3 H acceptors: 4 LogP: 0.33 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I
InChi: 1S/C12H15IN4O3/c1-2-6-8(18)9(19)12(20-6)17-3-5(13)7-10(14)15-4-16-11(7)17/h3-4,6,8-9,12,18-19H,2H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
InChiKey: XBYSPFLEJFBIBJ-WOUKDFQISA-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

(2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(4-amino-5-iodo-7-pyrrolo[2,3-d]pyrimidinyl)-5-ethyltetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(4-azanyl-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-oxolane-3,4-diol
(2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[3,2-e]pyrimidin-7-yl)-5-ethyloxolane-3,4-diol
(2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[3,2-e]pyrimidin-7-yl)-5-ethyl-tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(4-amino-5-iodo-7-pyrrolo[3,2-e]pyrimidinyl)-5-ethyltetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[3,2-e]pyrimidin-7-yl)-5-ethyl-oxolane-3,4-diol

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
Leishmania braziliensis	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
Echinococcus multilocularis	adenosine kinase	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
Trypanosoma brucei	adenosine kinase, putative	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
Neospora caninum	GG10762, related	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	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Babesia bovis	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
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
Leishmania mexicana	adenosine kinase, putative	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
Schistosoma mansoni	adenosine kinase	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 brucei gambiense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus granulosus	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Brugia malayi	Adenosine kinase-like	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
Cryptosporidium parvum	adenosine kinase like ribokinase	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
Onchocerca volvulus		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 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
Schistosoma mansoni	hypothetical protein	0.011	0.2207	0.2207
Loa Loa (eye worm)	hypothetical protein	0.011	0.2207	0.0526
Echinococcus multilocularis	alkaline phosphatase	0.0161	0.6469	0.5708
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.011	0.2207	0.0526
Loa Loa (eye worm)	hypothetical protein	0.011	0.2207	0.0526
Schistosoma mansoni	carbonic anhydrase-related	0.011	0.2207	0.2207
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0204	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.011	0.2207	0.2207
Echinococcus multilocularis	carbonic anhydrase	0.011	0.2207	0.0526
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0204	1	1
Schistosoma mansoni	23-cyclic-nucleotide 2-phosphodiesterase	0.0138	0.4483	0.4483
Echinococcus granulosus	carbonic anhydrase	0.011	0.2207	0.0526
Schistosoma mansoni	carbonic anhydrase	0.011	0.2207	0.2207
Echinococcus granulosus	alkaline phosphatase	0.0161	0.6469	0.5708
Schistosoma mansoni	23-cyclic-nucleotide 2-phosphodiesterase	0.0137	0.4451	0.4451
Echinococcus granulosus	carbonic anhydrase	0.011	0.2207	0.0526
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.011	0.2207	0.0526
Echinococcus multilocularis	intestinal type alkaline phosphatase	0.0161	0.6469	0.5708
Schistosoma mansoni	alkaline phosphatase	0.0161	0.6469	0.6469
Leishmania major	carbonic anhydrase-like protein	0.0204	1	1
Schistosoma mansoni	alkaline phosphatase	0.0161	0.6469	0.6469
Echinococcus granulosus	alkaline phosphatase intestinal gene 2	0.0161	0.6469	0.5708
Echinococcus granulosus	intestinal type alkaline phosphatase	0.0161	0.6469	0.5708
Echinococcus multilocularis	intestinal type alkaline phosphatase 1	0.0161	0.6469	0.5708
Echinococcus granulosus	carbonic anhydrase	0.011	0.2207	0.0526
Loa Loa (eye worm)	carbonic anhydrase 3	0.0204	1	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.011	0.2207	0.0526
Plasmodium falciparum	carbonic anhydrase	0.011	0.2207	0.5
Echinococcus multilocularis	carbonic anhydrase	0.011	0.2207	0.0526
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0204	1	1
Echinococcus multilocularis	carbonic anhydrase	0.011	0.2207	0.0526
Schistosoma mansoni	carbonic anhydrase-related	0.011	0.2207	0.2207
Schistosoma mansoni	adenosine kinase	0.0105	0.1775	0.1775
Treponema pallidum	5'-nucleotidase (ushA)	0.0138	0.4483	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.011	0.2207	0.0526
Onchocerca volvulus		0.0093	0.0775	0.5
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.011	0.2207	0.0526
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0204	1	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0204	1	1
Toxoplasma gondii	5'-nucleotidase, C-terminal domain-containing protein	0.0138	0.4483	1
Toxoplasma gondii	hypothetical protein	0.011	0.2207	0.1596
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0204	1	1
Echinococcus multilocularis	carbonic anhydrase II	0.0204	1	1
Echinococcus granulosus	intestinal type alkaline phosphatase 1	0.0161	0.6469	0.5708
Schistosoma mansoni	adenosine kinase	0.0105	0.1775	0.1775
Loa Loa (eye worm)	hypothetical protein	0.011	0.2207	0.0526
Echinococcus granulosus	carbonic anhydrase II	0.0204	1	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.011	0.2207	0.0526
Echinococcus multilocularis	alkaline phosphatase, intestinal, gene 2	0.0161	0.6469	0.5708
Trypanosoma brucei	carbonic anhydrase-like protein	0.0204	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.2218	Inhibition concentration against human adenosine kinase	ChEMBL.	11958989
IC50 (binding)	= 0.06 uM	Inhibition of human adenosine kinase activity	ChEMBL.	11958989
IC50 (binding)	= 0.06 uM	Inhibition of recombinant human adenosine kinase	ChEMBL.	10956196
IC50 (binding)	= 0.06 uM	Inhibition of human adenosine kinase activity	ChEMBL.	11958989
IC50 (binding)	= 0.06 uM	Inhibition of recombinant human adenosine kinase	ChEMBL.	10956196
Log IC50 (binding)	= 1.2218	Inhibition concentration against human adenosine kinase	ChEMBL.	11958989
log(10'3/IC50) (binding)	= 4.22	Inhibition of adenosine kinase	ChEMBL.	18359230
logIC50 (binding)	= -1.2218	Inhibition of adenosine kinase (unknown origin)	ChEMBL.	No reference

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: CHEMBL97494
PubChem: 10644087

Bibliographic References

3 literature references were collected for this gene.

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Detailed information for compound 159887