TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.467 | Formula: C21H25N7O6
H donors: 6 H acceptors: 8 LogP: 0.09 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(Nc1ccc(cc1)CCC(=O)O)nc2N
InChi: 1S/C21H25N7O6/c1-2-23-19(33)16-14(31)15(32)20(34-16)28-9-24-13-17(22)26-21(27-18(13)28)25-11-6-3-10(4-7-11)5-8-12(29)30/h3-4,6-7,9,14-16,20,31-32H,2,5,8H2,1H3,(H,23,33)(H,29,30)(H3,22,25,26,27)
InChiKey: WJDBAUYMVQMWEL-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni	hypothetical protein	0.0101	0.1291	0.2368
Echinococcus granulosus	glutamate receptor 2	0.0031	0.0154	0.0295
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0345	0.5208	1
Echinococcus multilocularis	transfer RNA-Lys	0.0039	0.0294	0.0564
Mycobacterium ulcerans	putative regulatory protein	0.0039	0.0294	0.3795
Brugia malayi	eukaryotic initiation factor 4A	0.0345	0.5208	0.8206
Brugia malayi	hypothetical protein	0.0039	0.0294	0.0349
Onchocerca volvulus		0.0163	0.2289	0.2359
Echinococcus multilocularis	tissue type plasminogen activator	0.0035	0.0226	0.0434
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0031	0.0154	0.0153
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0031	0.0154	0.0295
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0466	0.0894
Loa Loa (eye worm)	hypothetical protein	0.0163	0.2289	0.3539
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0466	0.0761
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0031	0.0154	0.0295
Loa Loa (eye worm)	camk/mapkapk/mnk protein kinase	0.0414	0.633	1
Brugia malayi	bHLH-PAS transcription factor	0.0039	0.0294	0.035
Brugia malayi	hypothetical protein	0.0031	0.0154	0.0126
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0345	0.5208	1
Brugia malayi	hypothetical protein	0.0118	0.1553	0.2362
Plasmodium vivax	RNA helicase-1, putative	0.0345	0.5208	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0165	0.2313	0.3579
Loa Loa (eye worm)	orotate phosphoribosyltransferase	0.0064	0.0687	0.0979
Schistosoma mansoni	nephrin	0.0031	0.0154	0.0153
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0466	0.0761
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0466	0.0625
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0466	0.0894
Mycobacterium leprae	Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase)	0.0064	0.0687	0.5
Schistosoma mansoni	hypothetical protein	0.0039	0.0294	0.0426
Echinococcus multilocularis	roundabout 2	0.0031	0.0154	0.0295
Schistosoma mansoni	glutamate receptor NMDA	0.0031	0.0154	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0154	0.0126
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0031	0.0154	0.0126
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0031	0.0154	0.0295
Echinococcus granulosus	roundabout 2	0.0031	0.0154	0.0295
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0031	0.0154	0.0295
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0345	0.5208	0.5697
Echinococcus multilocularis	Immunoglobulin	0.0031	0.0154	0.0295
Schistosoma mansoni	hypothetical protein	0.0163	0.2289	0.4313
Echinococcus multilocularis	glutamate receptor 2	0.0031	0.0154	0.0295
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0345	0.5208	1
Echinococcus granulosus	defective proboscis extension response	0.0031	0.0154	0.0295
Leishmania major	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative	0.0064	0.0687	0.0925
Schistosoma mansoni	orotidine 5'-phosphate decarboxylase	0.0064	0.0687	0.1193
Loa Loa (eye worm)	hypothetical protein	0.0179	0.2536	0.3935
Brugia malayi	Protein kinase domain containing protein	0.0414	0.633	1
Treponema pallidum	ATP-dependent RNA helicase	0.0345	0.5208	1
Plasmodium falciparum	orotidine 5'-phosphate decarboxylase	0.0064	0.0687	0.0925
Brugia malayi	Cytochrome P450 family protein	0.0028	0.0117	0.0067
Echinococcus granulosus	inhibitor of apoptosis protein	0.0163	0.2289	0.4395
Brugia malayi	hypoxia-induced factor 1	0.0165	0.2313	0.3579
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0031	0.0154	0.0295
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0294	0.0564
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0345	0.5208	0.5
Loa Loa (eye worm)	TK/ROR protein kinase	0.0038	0.0271	0.0313
Brugia malayi	Kringle domain containing protein	0.0035	0.0226	0.0242
Echinococcus multilocularis	geminin	0.0186	0.2646	0.5081
Schistosoma mansoni	hypothetical protein	0.0186	0.2646	0.5009
Brugia malayi	orotate phosphoribosyltransferase family protein	0.0064	0.0687	0.0979
Brugia malayi	Fibronectin type III domain containing protein	0.0031	0.0154	0.0126
Echinococcus granulosus	nmda type glutamate receptor	0.0034	0.0207	0.0398
Echinococcus multilocularis	nmda type glutamate receptor	0.0034	0.0207	0.0398
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0033	0.0198	0.0197
Toxoplasma gondii	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase	0.0064	0.0687	0.0925
Echinococcus granulosus	uridine 5' monophosphate synthase	0.0064	0.0687	0.1319
Echinococcus multilocularis	uridine 5' monophosphate synthase	0.0064	0.0687	0.1319
Echinococcus multilocularis	glutamate receptor 2	0.0026	0.0075	0.0144
Schistosoma mansoni	inhibitor of apoptosis protein	0.0163	0.2289	0.4313
Echinococcus granulosus	geminin	0.0186	0.2646	0.5081
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0345	0.5208	1
Echinococcus multilocularis	neuroglian	0.0031	0.0154	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0226	0.0242
Brugia malayi	Protein kinase domain containing protein	0.0038	0.0271	0.0313
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0031	0.0154	0.0153
Echinococcus granulosus	Immunoglobulin	0.0031	0.0154	0.0295
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0031	0.0154	0.0295
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0064	0.0687	0.0925
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0024	0.0054	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0154	0.0126
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0345	0.5208	1
Echinococcus multilocularis	Immunoglobulin	0.0031	0.0154	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0154	0.0126
Brugia malayi	hypothetical protein	0.0179	0.2536	0.3935
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0345	0.5208	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0345	0.5208	0.5
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0163	0.2289	0.4313
Schistosoma mansoni	vesicular amine transporter	0.0031	0.0154	0.0153
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0345	0.5208	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0154	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0154	0.0126
Echinococcus granulosus	twitchin	0.0031	0.0161	0.0309
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0466	0.0894
Onchocerca volvulus		0.0578	0.8972	1
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0163	0.2289	0.3539
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0154	0.0126
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0163	0.2289	0.4395
Loa Loa (eye worm)	hypothetical protein	0.0306	0.4594	0.7224
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0294	0.0426
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0345	0.5208	0.5
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0163	0.2289	0.4395
Loa Loa (eye worm)	cytochrome P450 family protein	0.0028	0.0117	0.0067
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0031	0.0154	0.0295
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0345	0.5208	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0154	0.0126
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0345	0.5208	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0031	0.0154	0.0295
Brugia malayi	PAS domain containing protein	0.0053	0.0517	0.0706
Loa Loa (eye worm)	hypothetical protein	0.0345	0.5208	0.8206
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0033	0.0198	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0154	0.0126
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0064	0.0687	0.0925
Plasmodium vivax	orotidine 5'-phosphate decarboxylase, putative	0.0064	0.0687	0.0925
Leishmania major	eukaryotic initiation factor 4a, putative	0.0345	0.5208	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0031	0.0154	0.0295
Schistosoma mansoni	hypothetical protein	0.0035	0.0226	0.0295
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0064	0.0687	0.0925
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0466	0.0894
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0345	0.5208	1
Schistosoma mansoni	single-minded	0.0053	0.0517	0.0861
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0345	0.5208	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.2289	0.3539
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0026	0.0075	0.0144
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0466	0.0761
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0345	0.5208	1
Echinococcus granulosus	neuroglian	0.0031	0.0154	0.0295
Onchocerca volvulus		0.0039	0.0294	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0154	0.0126
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0294	0.0564
Leishmania major	eukaryotic initiation factor 4a, putative	0.0345	0.5208	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0031	0.0154	0.0295
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0163	0.2289	0.3539
Chlamydia trachomatis	glutamine binding protein	0.0024	0.0054	0.5
Onchocerca volvulus	Deterin homolog	0.0163	0.2289	0.2359
Schistosoma mansoni	aryl hydrocarbon receptor	0.0053	0.0517	0.0861
Schistosoma mansoni	cell adhesion molecule	0.0031	0.0154	0.0153
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0466	0.0625
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0345	0.5208	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0345	0.5208	1
Mycobacterium ulcerans	orotidine 5'-phosphate decarboxylase	0.0064	0.0687	1
Echinococcus granulosus	single minded 2	0.0039	0.0294	0.0564
Echinococcus granulosus	tissue type plasminogen activator	0.0035	0.0226	0.0434
Trypanosoma brucei	RNA helicase, putative	0.0101	0.1291	0.1335
Schistosoma mansoni	hypothetical protein	0.0186	0.2646	0.5009
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0026	0.0075	0.0144
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0163	0.2289	0.4395
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0034	0.0207	0.0398

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 10 nM	Functional activity against adenosine A2a receptor from rat aorta.	ChEMBL.	7739005
EC50 (functional)	= 115 nM	Functional activity against adenosine A2a receptor from rat aorta.	ChEMBL.	7739005
EC50 (functional)	= 8.2 uM	Functional activity against adenosine A1 receptor from rat atria.	ChEMBL.	7739005
EC50 (functional)	> 10 uM	Functional activity against adenosine A1 receptor from rat atria.	ChEMBL.	7739005
k' (ADMET)	= 0.24	Hydrophobicity index (k'') (RP-HPLC pH 7.5)	ChEMBL.	7739005
k' (ADMET)	= 2.76	Hydrophobicity index (k'') (RP-HPLC pH 7.5)	ChEMBL.	7739005
Ki (binding)	= 1.3 nM	Binding affinity against adenosine A1 receptor from rat brain using [3H]-CHA as a radioligand.	ChEMBL.	7739005
Ki (binding)	= 11 nM	Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.	ChEMBL.	7739005
Ki (binding)	= 569 nM	Binding affinity against adenosine A1 receptor from rat brain using [3H]-CHA as a radioligand.	ChEMBL.	7739005
Ki (binding)	= 650 nM	Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.	ChEMBL.	7739005
Potency ratio (functional)	= 0.003	Anti-aggregatory activity against adenosine A2A receptor from rabbit platelets. Potency ratio was reported with reference to the NECA IC50 of 0.2 uM.	ChEMBL.	7739005
Potency ratio (functional)	= 0.1	Anti-aggregatory activity against adenosine A2A receptor from rabbit platelets. Potency ratio was reported with reference to the NECA IC50 of 0.2 uM.	ChEMBL.	7739005
Selectivity (binding)	= 0.002	Selectivity as the ratio of Ki value towards A1 receptor to that of A2a receptor.	ChEMBL.	7739005
Selectivity (binding)	= 51.7	Selectivity as the ratio of Ki value towards A1 receptor to that of A2a receptor.	ChEMBL.	7739005

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: 149587

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 47817