TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 516.552 | Formula: C26H28N8O4
H donors: 2 H acceptors: 6 LogP: 3.52 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)Nc1nc2nn(cc2c2n1nc(n2)c1ccco1)CCC(C)C
InChi: 1S/C26H28N8O4/c1-4-37-21(35)14-17-7-9-18(10-8-17)27-26(36)30-25-29-22-19(15-33(31-22)12-11-16(2)3)24-28-23(32-34(24)25)20-6-5-13-38-20/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H2,27,29,30,31,36)
InChiKey: VBYGSSNTPQTJHH-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	adenosine A3 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Mycobacterium leprae	probable uridine phosphorylase	0.0193	0.1643	0.1643
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0193	0.1643	0.2102
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.1567
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.5
Leishmania major	methylthioadenosine phosphorylase, putative	0.0193	0.1643	1
Mycobacterium tuberculosis	Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor	0.0069	0.0246	0.0246
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0117	0.0783	0.0783
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0193	0.1643	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0931	1	1
Trypanosoma brucei	uridine phosphorylase	0.0193	0.1643	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.5
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0738	0.7818	0.7818
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0091	0.0486	0.2549
Chlamydia trachomatis	AMP nucleosidase	0.0193	0.1643	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0193	0.1643	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0931	1	1
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0931	1	1
Schistosoma mansoni	uridine phosphorylase	0.0193	0.1643	0.1643
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.1567
Echinococcus granulosus	purine nucleoside phosphorylase	0.0931	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.0134	0.0134
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0093	0.0517	0.0517
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.1567
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.1567
Echinococcus granulosus	thymidylate synthase	0.0117	0.0783	0.0783
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0193	0.1643	1
Brugia malayi	thymidylate synthase	0.0117	0.0783	0.0783
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0738	0.7818	0.7818
Brugia malayi	MH2 domain containing protein	0.0142	0.1073	0.1073
Treponema pallidum	pfs protein (pfs)	0.0193	0.1643	1
Brugia malayi	Phosphoribosyl transferase domain containing protein	0.0091	0.0486	0.0486
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0093	0.0517	0.0268
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0193	0.1643	0.1643
Leishmania major	nucleoside phosphorylase-like protein	0.0193	0.1643	1
Trichomonas vaginalis	conserved hypothetical protein	0.0193	0.1643	0.1567
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.5
Trichomonas vaginalis	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0091	0.0486	0.04
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0193	0.1643	0.1643
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0061	0.0153	0.0153
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0117	0.0783	0.0783
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0193	0.1643	0.1643
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0091	0.0486	0.0486
Loa Loa (eye worm)	uridine phosphorylase	0.0193	0.1643	0.2102
Echinococcus granulosus	peptidase Clp S14 family	0.0061	0.0153	0.0153
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0517	0.0268
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.0134	0.0172
Loa Loa (eye worm)	transcription factor SMAD2	0.0142	0.1073	0.1373
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0517	0.0517
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0193	0.1643	0.1643
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0164	0.1322	0.7225
Mycobacterium tuberculosis	Hypothetical protein	0.0056	0.009	0.009
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0931	1	1
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0193	0.1643	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0517	0.3145
Loa Loa (eye worm)	hypothetical protein	0.0738	0.7818	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.1567
Schistosoma mansoni	purine nucleoside phosphorylase	0.0931	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0164	0.1322	0.7225
Mycobacterium tuberculosis	Hypothetical protein	0.0193	0.1643	0.1643
Mycobacterium leprae	Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho	0.0069	0.0246	0.0246
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0193	0.1643	0.5
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0193	0.1643	1
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0091	0.0486	0.2549
Giardia lamblia	Deoxynucleoside kinase	0.0433	0.4362	0.4074
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0091	0.0486	0.0486
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0931	1	1
Echinococcus granulosus	uridine phosphorylase 1	0.0193	0.1643	0.1643
Plasmodium falciparum	purine nucleoside phosphorylase	0.0193	0.1643	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.0134	0.0134
Giardia lamblia	UPL-1	0.0193	0.1643	0.1217
Schistosoma mansoni	uridine phosphorylase	0.0193	0.1643	0.1643
Schistosoma mansoni	peptidase Clp (S14 family)	0.0093	0.0517	0.0517
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0931	1	1
Brugia malayi	MTAP	0.0193	0.1643	0.1643
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0931	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0931	1	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0193	0.1643	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.1567
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0091	0.0486	0.0486
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0193	0.1643	0.1643
Echinococcus multilocularis	thymidylate synthase	0.0117	0.0783	0.0783
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0193	0.1643	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0517	0.3145
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0193	0.1643	0.1643
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0517	0.0661
Brugia malayi	uridine phosphorylase family protein	0.0193	0.1643	0.1643
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0517	0.0517
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.5
Toxoplasma gondii	phosphorylase family protein	0.0193	0.1643	1
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0931	1	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0061	0.0153	0.0153
Loa Loa (eye worm)	thymidylate synthase	0.0117	0.0783	0.1002
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0193	0.1643	1
Trichomonas vaginalis	conserved hypothetical protein	0.0193	0.1643	0.1567
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0193	0.1643	0.1643
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0061	0.0153	0.0153
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0193	0.1643	0.1643
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0193	0.1643	0.1643
Mycobacterium ulcerans	hypoxanthine-guanine phosphoribosyltransferase Hpt	0.0091	0.0486	0.0486
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0517	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0931	1	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0164	0.1322	0.7225
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.1567
Brugia malayi	Probable ClpP-like protease	0.0093	0.0517	0.0517
Echinococcus granulosus	purine nucleoside phosphorylase	0.0931	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0931	1	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0093	0.0517	0.0517
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0193	0.1643	0.5
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0091	0.0486	0.2549
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0193	0.1643	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0164	0.1322	0.7933
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0091	0.0486	0.0486
Echinococcus granulosus	purine nucleoside phosphorylase	0.0931	1	1
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0931	1	1
Echinococcus multilocularis	uridine phosphorylase 1	0.0193	0.1643	0.1643
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0164	0.1322	0.7225
Onchocerca volvulus		0.0117	0.0783	0.0312
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0091	0.0486	0.0486
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0931	1	1
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0193	0.1643	0.1217
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0134	0.0172
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0091	0.0486	0.2549
Echinococcus granulosus	purine nucleoside phosphorylase	0.0931	1	1
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0091	0.0486	0.0486
Mycobacterium ulcerans	thymidylate synthase	0.0117	0.0783	0.0783
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0117	0.0783	0.0783
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0093	0.0517	0.0517
Brugia malayi	hypothetical protein	0.0056	0.009	0.009
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0061	0.0153	0.0153
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0931	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0931	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0164	0.1322	0.7225
Toxoplasma gondii	phosphorylase family protein	0.0193	0.1643	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0931	1	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0093	0.0517	0.0268
Loa Loa (eye worm)	MH2 domain-containing protein	0.0142	0.1073	0.1373
Treponema pallidum	uridine phosphorylase (udp)	0.0193	0.1643	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0738	0.7818	0.7818
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0093	0.0517	0.0268
Echinococcus granulosus	purine nucleoside phosphorylase	0.0931	1	1
Entamoeba histolytica	hypothetical protein	0.0193	0.1643	0.5
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0193	0.1643	0.1217

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.92	Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins	ChEMBL.	21163647
Ki (binding)	= 7.925	Binding affinity to human adenosine A3 receptor	ChEMBL.	No reference
Ki (binding)	= 11.89 nM	Binding affinity for human adenosine A3 receptor	ChEMBL.	15634009
Ki (binding)	= 11.89 nM	Binding affinity for human adenosine A3 receptor	ChEMBL.	15634009

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: CHEMBL366794
PubChem: 11214486

Bibliographic References

2 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 311406