TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.496 | Formula: C22H28N6O4
H donors: 4 H acceptors: 6 LogP: 2.04 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H](Cc1ccccc1)CC
InChi: 1S/C22H28N6O4/c1-3-14(10-13-8-6-5-7-9-13)27-19-15-20(25-11-24-19)28(12-26-15)22-17(30)16(29)18(32-22)21(31)23-4-2/h5-9,11-12,14,16-18,22,29-30H,3-4,10H2,1-2H3,(H,23,31)(H,24,25,27)/t14-,16-,17+,18-,22+/m0/s1
InChiKey: VCUQGOSHXYKVAK-YKQMIWISSA-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 A2b receptor		References
Homo sapiens	adenosine A2a receptor	Starlite/ChEMBL	References
Rattus norvegicus	Adenosine A1 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Adenosine A2 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	23.1 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	22.7 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	311 aa	21.2 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adenosine A2 receptor	410 aa	399 aa	28.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.1 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	286 aa	26.9 %
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %
Onchocerca volvulus		Adenosine A2 receptor	410 aa	356 aa	23.9 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Adenosine A2 receptor	410 aa	366 aa	25.4 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	274 aa	22.6 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	323 aa	20.7 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	21.2 %
Onchocerca volvulus		Adenosine A2 receptor	410 aa	337 aa	23.1 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Adenosine A2 receptor	410 aa	346 aa	28.3 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	315 aa	21.6 %
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A1 receptor	326 aa	295 aa	28.1 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Adenosine A2 receptor	410 aa	340 aa	27.9 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	24.8 %
Echinococcus multilocularis	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.9 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	24.6 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	peroxidasin	0.086	0.5	0.5
Onchocerca volvulus	Peroxidase homolog	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.086	0.5	0.5
Echinococcus granulosus	peroxidasin	0.086	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Echinococcus multilocularis	peroxidasin	0.086	0.5	0.5
Schistosoma mansoni	peroxidasin	0.086	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.086	0.5	0.5
Brugia malayi	Blistered cuticle protein 3	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Onchocerca volvulus		0.086	0.5	0.5
Onchocerca volvulus	Chorion peroxidase homolog	0.086	0.5	0.5
Onchocerca volvulus	Peroxidasin homolog	0.086	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.086	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.086	0.5	0.5
Onchocerca volvulus	Peroxidase homolog	0.086	0.5	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Brugia malayi	Peroxidasin	0.086	0.5	0.5
Onchocerca volvulus		0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Onchocerca volvulus	Peroxidasin homolog	0.086	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.086	0.5	0.5
Onchocerca volvulus	Dual oxidase homolog	0.086	0.5	0.5
Onchocerca volvulus		0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.086	0.5	0.5
Brugia malayi	Animal haem peroxidase family protein	0.086	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 2900 nM	Potency against human platelet A2 adenosine receptor	ChEMBL.	3018244
EC50 (binding)	= 3600 nM	Potency against PC12 cell A2 adenosine receptor by adenylate cyclase activation	ChEMBL.	3018244
IC50 (binding)	= 26 nM	Potency against rat brain adenosine A1 receptor	ChEMBL.	3018244

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: CHEMBL2093997

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 1669574