TDR Targets

Basic information

Technical information

TDR Targets ID: 424675
Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-meth oxyphenyl)methylamino]purin-9-yl]oxolane-3,4- diol
MW: 387.39 | Formula: C18H21N5O5
H donors: 4 H acceptors: 6 LogP: 0.23 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccccc1OC
InChi: 1S/C18H21N5O5/c1-27-11-5-3-2-4-10(11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
InChiKey: RDBVQLRPLJFYBG-SCFUHWHPSA-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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]tetrahydrofuran-3,4-diol
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-9-purinyl]tetrahydrofuran-3,4-diol
(2R,3S,4R,5R)-2-methylol-5-[6-(o-anisylamino)purin-9-yl]tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-[6-[(2-methoxybenzyl)amino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol
9H-Purin-6-amine, N-[(2-methoxyphenyl)methyl]-9-b-D-ribofuranosyl-
AIDS-471970
AIDS471970

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Toxoplasma gondii	kinase, pfkB family protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	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
Cryptosporidium parvum	adenosine kinase like ribokinase	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
Trypanosoma cruzi	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
Trypanosoma brucei	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
Leishmania major	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Neospora caninum	GG10762, related	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
Echinococcus granulosus	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
Candida albicans	putative 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
Leishmania braziliensis	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Onchocerca volvulus		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
Schistosoma japonicum	ko:K00856 adenosine kinase [EC2.7.1.20], putative	Get druggable targets OG5_128398	All targets in OG5_128398
Babesia bovis	adenosine kinase	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
Leishmania donovani	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

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
Entamoeba histolytica	aldose reductase, putative	0.0208	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0086	0.2088	0.5
Schistosoma mansoni	adenosine kinase	0.0105	0.3328	0.3042
Mycobacterium ulcerans	thymidylate synthase	0.0113	0.3856	0.3592
Echinococcus multilocularis	adenosine kinase	0.0105	0.3328	0.3042
Brugia malayi	thymidylate synthase	0.0113	0.3856	0.3856
Echinococcus multilocularis	aldo keto reductase	0.0208	1	1
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0193	0.9045	0.9004
Onchocerca volvulus		0.0208	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0208	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0208	1	1
Echinococcus multilocularis	aldo keto reductase	0.0208	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0208	1	1
Onchocerca volvulus		0.0208	1	1
Schistosoma mansoni	glycogen phosphorylase	0.0065	0.0714	0.0316
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0113	0.3856	0.3592
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0208	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0208	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0159	0.6855	0.6855
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0411	0.0411
Trypanosoma cruzi	aldo/keto reductase, putative	0.0208	1	1
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0065	0.0714	0.0316
Trichomonas vaginalis	aldo/keto reductase, putative	0.0208	1	1
Leishmania major	adenosine kinase, putative	0.0105	0.3328	0.3042
Schistosoma mansoni	aldo-keto reductase	0.0208	1	1
Loa Loa (eye worm)	oxidoreductase	0.0208	1	1
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0193	0.9045	0.9004
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0193	0.9045	0.9004
Trichomonas vaginalis	aldo-keto reductase, putative	0.006	0.0411	0.0411
Mycobacterium tuberculosis	Conserved protein	0.006	0.0411	0.0411
Giardia lamblia	Aldose reductase	0.0208	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0208	1	1
Onchocerca volvulus		0.0093	0.2551	0.2231
Toxoplasma gondii	aldose reductase, putative	0.0208	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0208	1	1
Onchocerca volvulus		0.0193	0.9045	0.9004
Loa Loa (eye worm)	hypothetical protein	0.0208	1	1
Loa Loa (eye worm)	oxidoreductase	0.0208	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0065	0.0714	0.0714
Leishmania major	aldo-keto reductase-like protein	0.0208	1	1
Echinococcus multilocularis	glycogen phosphorylase	0.0065	0.0714	0.0316
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.6855	0.7463
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Entamoeba histolytica	aldose reductase, putative	0.0208	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0208	1	1
Echinococcus granulosus	Glycosyl transferase family 35	0.0065	0.0714	0.0316
Echinococcus granulosus	aldo keto reductase	0.0208	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Loa Loa (eye worm)	glycogen phosphorylase	0.0065	0.0714	0.0316
Entamoeba histolytica	glycogen phosphorylase, putative	0.0065	0.0714	0.0316
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.006	0.0411	0.0411
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase	0.0193	0.9045	0.9004
Mycobacterium leprae	Conserved hypothetical protein	0.0148	0.609	0.5922
Leishmania major	xanthine phosphoribosyltransferase	0.0193	0.9045	0.9004
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0208	1	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0159	0.6855	0.672
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0113	0.3856	0.3856
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3328	0.3042
Echinococcus granulosus	glycogen phosphorylase	0.0065	0.0714	0.0316
Trichomonas vaginalis	aldo/keto reductase, putative	0.0208	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0208	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Echinococcus granulosus	nmda type glutamate receptor	0.012	0.4267	0.4021
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0208	1	1
Loa Loa (eye worm)	thymidylate synthase	0.0113	0.3856	0.3592
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.3328	0.3328
Echinococcus granulosus	aldehyde reductase	0.0148	0.609	0.5922
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.6855	0.672
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Toxoplasma gondii	kinase, pfkB family protein	0.0105	0.3328	0.3042
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.012	0.4267	0.4021
Echinococcus multilocularis	aldo keto reductase	0.0208	1	1
Echinococcus multilocularis	aldehyde reductase	0.0148	0.609	0.5922
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0193	0.9045	0.9004
Echinococcus granulosus	aldo keto reductase	0.0208	1	1
Mycobacterium ulcerans	hypoxanthine-guanine phosphoribosyltransferase Hpt	0.0193	0.9045	0.9004
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0208	1	1
Leishmania major	prostaglandin f synthase, putative	0.0208	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0208	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.3328	0.3042
Echinococcus granulosus	adenosine kinase	0.0105	0.3328	0.3042
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.3328	0.3042
Schistosoma mansoni	glycogen phosphorylase	0.0065	0.0714	0.0316
Trichomonas vaginalis	aldo-keto reductase, putative	0.006	0.0411	0.0411
Mycobacterium leprae	Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho	0.0148	0.6108	0.5941
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0159	0.6855	0.7463
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Echinococcus multilocularis	nmda type glutamate receptor	0.012	0.4267	0.4021
Loa Loa (eye worm)	oxidoreductase	0.0208	1	1
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0065	0.0714	0.0714
Echinococcus granulosus	aldo keto reductase	0.0208	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0208	1	1
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.006	0.0411	0.0411
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0208	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0208	1	1
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.3328	0.3328
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Echinococcus granulosus	glycogen phosphorylase	0.0065	0.0714	0.0316
Brugia malayi	Phosphoribosyl transferase domain containing protein	0.0193	0.9045	0.9045
Echinococcus granulosus	thymidylate synthase	0.0113	0.3856	0.3592
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0208	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0159	0.6855	0.672
Entamoeba histolytica	glycogen phosphorylase, putative	0.0065	0.0714	0.0316
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0193	0.9045	0.9045
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0208	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.006	0.0411	0.0411
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Mycobacterium ulcerans	oxidoreductase	0.0208	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0208	1	1
Loa Loa (eye worm)	oxidoreductase	0.0208	1	1
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0193	0.9045	0.9045
Schistosoma mansoni	aldo-keto reductase	0.0208	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.006	0.0411	0.0411
Giardia lamblia	Aldose reductase	0.0208	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0193	0.9045	0.9004
Brugia malayi	Adenosine kinase-like	0.0105	0.3328	0.3328
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0086	0.2088	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0208	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Chlamydia trachomatis	glutamine binding protein	0.0086	0.2088	1
Trypanosoma cruzi	aldo-keto reductase	0.0208	1	1
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0193	0.9045	0.9045
Mycobacterium tuberculosis	Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor	0.0148	0.6108	0.6108
Brugia malayi	NADH-dependent xylose reductase	0.006	0.0411	0.0411
Schistosoma mansoni	adenosine kinase	0.0105	0.3328	0.3042
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0086	0.2088	0.1748
Plasmodium vivax	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0193	0.9045	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0208	1	1
Echinococcus multilocularis	thymidylate synthase	0.0113	0.3856	0.3592
Giardia lamblia	Guanine phosphoribosyltransferase	0.0193	0.9045	0.8971
Loa Loa (eye worm)	oxidoreductase	0.0208	1	1
Onchocerca volvulus		0.0208	1	1
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0065	0.0714	0.0316
Toxoplasma gondii	hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT	0.0193	0.9045	0.9004
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase	0.0193	0.9045	0.9004
Plasmodium falciparum	hypoxanthine-guanine phosphoribosyltransferase	0.0193	0.9045	1
Echinococcus multilocularis	aldo keto reductase	0.0208	1	1
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0113	0.3856	0.3592
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0086	0.2088	0.2088
Echinococcus granulosus	hypothetical protein	0.0208	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Onchocerca volvulus		0.0208	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0193	0.9045	0.9045
Leishmania major	hypoxanthine-guanine phosphoribosyltransferase	0.0193	0.9045	0.9004
Schistosoma mansoni	pol-related	0.0208	1	1
Onchocerca volvulus		0.0208	1	1
Trichomonas vaginalis	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0193	0.9045	0.9045
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0208	1	1
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0193	0.9045	0.9004
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0208	1	1
Onchocerca volvulus		0.0208	1	1
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0086	0.2088	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0208	1	1
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0193	0.9045	0.9004
Entamoeba histolytica	aldose reductase, putative	0.0208	1	1
Echinococcus multilocularis	glycogen phosphorylase	0.0065	0.0714	0.0316
Onchocerca volvulus		0.0113	0.3856	0.3592
Brugia malayi	carbohydrate phosphorylase	0.0065	0.0714	0.0714

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0.04 %	Activation of Arabidopsis thaliana AHK3 cytokinin receptor relative to trans-zeatin	ChEMBL.	17418578
Activity (binding)	= 0.04 %	Activation of Arabidopsis thaliana AHK3 cytokinin receptor relative to trans-zeatin	ChEMBL.	17418578
Activity (binding)	= 0.12 %	Activation of Arabidopsis thaliana CRE1/AHK4 cytokinin receptor relative to trans-zeatin	ChEMBL.	17418578
Activity (binding)	= 0.12 %	Activation of Arabidopsis thaliana CRE1/AHK4 cytokinin receptor relative to trans-zeatin	ChEMBL.	17418578
Activity (functional)	= 86 %	Cytokinin activity in Amaranthus cotyledons assessed as dark induction of betacyanin synthesis at 0.01 mmol/L relative to 6-Benzylaminopurine	ChEMBL.	17418578
Activity (functional)	= 108 %	Cytokinin activity in tobacco assessed as stimulation of callus growth at at 0.01 mmol/L relative to 6-Benzylaminopurine	ChEMBL.	17418578
Activity (functional)	= 198 %	Cytokinin activity in wheat assessed as retention of chlorophyll in excised wheat leaves at 0.1 mmol/L relative to 6-Benzylaminopurine by senescence assay	ChEMBL.	17418578
IC50 (binding)	= 5.06	Inhibition of Toxoplasma gondii adenosine kinase	ChEMBL.	No reference
IC50 (binding)	mM	Inhibition of Trypanosoma brucei phosphoglycerate kinase (PGK); inactive at 4 mM	ChEMBL.	11063610
IC50 (binding)	= 8.7 uM	Inhibition of Toxoplasma gondii adenosine kinase	ChEMBL.	No reference
IC50 (functional)	= 2.3 umol/L	Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	= 2.3 umol/L	Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	= 3.2 umol/L	Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	= 3.2 umol/L	Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	= 89 umol/L	Antitumor activity against human K562 cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	= 89 umol/L	Antitumor activity against human K562 cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (ADMET)	= 140 umol/L	Cytotoxicity against mouse NIH 3T3 cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	> 166.7 umol/L	Antitumor activity against human HOS cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	> 166.7 umol/L	Antitumor activity against human MCF cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	> 166.7 umol/L	Antitumor activity against human G361 cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	> 166.7 umol/L	Antitumor activity against mouse B16 cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	> 166.7 umol/L	Antitumor activity against human HOS cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	> 166.7 umol/L	Antitumor activity against human G361 cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
IC50 (functional)	> 166.7 umol/L	Antitumor activity against mouse B16 cells after 72 hrs by Calcein AM assay	ChEMBL.	17418578
MPR (functional)	= 0.7	Molar potency ratio (MPR) against A2 adenosine receptor of coronary artery	ChEMBL.	3012086
pka (binding)	= 3.3	Acidic dissociation constant(pKa) against A2 adenosine receptor of coronary artery	ChEMBL.	3012086

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17418578

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: CHEMBL225785
PubChem: 10407877

Bibliographic References

3 literature references were 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 424675