TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 349.385 | Formula: C16H23N5O4
H donors: 4 H acceptors: 6 LogP: 0.21 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1OC([C@@H]([C@]1(C)O)O)n1cnc2c1ncnc2NC1CCCC1
InChi: 1S/C16H23N5O4/c1-16(24)10(6-22)25-15(12(16)23)21-8-19-11-13(17-7-18-14(11)21)20-9-4-2-3-5-9/h7-10,12,15,22-24H,2-6H2,1H3,(H,17,18,20)/t10-,12+,15?,16-/m1/s1
InChiKey: BSUJYKOQGOFUAN-HVDRINOTSA-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
Bos taurus	Adenosine A1 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Adenylate cyclase type II	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Adenylate cyclase type 3 homolog	Get druggable targets OG5_126919	All targets in OG5_126919
Brugia malayi	Adenylyl cyclase protein	Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus		Get druggable targets OG5_126919	All targets in OG5_126919
Echinococcus multilocularis	adenylate cyclase 9	Get druggable targets OG5_126919	All targets in OG5_126919
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126919	All targets in OG5_126919
Echinococcus granulosus	adenylate cyclase 9	Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus		Get druggable targets OG5_126919	All targets in OG5_126919
Loa Loa (eye worm)	adenylyl cyclase 3	Get druggable targets OG5_126919	All targets in OG5_126919
Onchocerca volvulus	Adenylate cyclase type 2 homolog	Get druggable targets OG5_126919	All targets in OG5_126919
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126919	All targets in OG5_126919

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	296 aa	22.6 %
Echinococcus multilocularis	adenylate cyclase 9	Adenylate cyclase type II	1090 aa	942 aa	28.8 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	304 aa	25.3 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	331 aa	25.7 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	301 aa	25.6 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	277 aa	23.8 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.3 %
Schistosoma mansoni	opsin-like receptor	Adenosine A1 receptor	326 aa	312 aa	22.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	307 aa	21.2 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	311 aa	21.9 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	318 aa	22.3 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	314 aa	21.7 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Schistosoma mansoni	opsin-like receptor	Adenosine A1 receptor	326 aa	315 aa	23.8 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	312 aa	24.0 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	311 aa	21.9 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	306 aa	26.1 %
Onchocerca volvulus		Adenylate cyclase type II	1090 aa	935 aa	22.4 %
Echinococcus granulosus	adenylate cyclase 9	Adenylate cyclase type II	1090 aa	955 aa	28.5 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	326 aa	20.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	histamine h1 receptor	0.0101	0.011	0.0135
Brugia malayi	RE15519p	0.0101	0.011	0.0171
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.011	0.0135
Schistosoma mansoni	amine GPCR	0.0101	0.011	0.0135
Brugia malayi	GnHR receptor homolog	0.0101	0.011	0.0171
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0231	0.8173	1
Brugia malayi	Serotonin receptor	0.0101	0.011	0.0171
Loa Loa (eye worm)	hypothetical protein	0.025	0.9356	0.9589
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0101	0.011	0.0135
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0101	0.011	0.0171
Schistosoma mansoni	opsin-like receptor	0.0101	0.011	0.0135
Schistosoma mansoni	amine GPCR	0.0101	0.011	0.0135
Brugia malayi	hypothetical protein	0.0101	0.011	0.0171
Brugia malayi	hypothetical protein	0.0101	0.011	0.0171
Brugia malayi	hypothetical protein	0.0101	0.011	0.0171
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0101	0.011	0.0135
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.011	0.0135
Brugia malayi	hypothetical protein	0.0101	0.011	0.0171
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0184	0.5266	0.8166
Brugia malayi	G protein-coupled receptor F59B2.13	0.0101	0.011	0.0171
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.025	0.9356	1
Brugia malayi	neuropeptide F receptor	0.0101	0.011	0.0171
Echinococcus granulosus	metabotropic glutamate receptor 5	0.025	0.9356	1
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0101	0.011	0.0135
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0101	0.011	0.0135
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.011	0.0135
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0101	0.011	0.0135
Echinococcus granulosus	metabotropic glutamate receptor 2	0.017	0.4407	0.4647
Brugia malayi	hypothetical protein	0.0101	0.011	0.0171
Brugia malayi	hypothetical protein	0.0101	0.011	0.0171
Schistosoma mansoni	hypothetical protein	0.0101	0.011	0.0135
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0101	0.011	0.0135
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0101	0.011	0.0135
Schistosoma mansoni	neuropeptide f receptor 76f	0.0101	0.011	0.0135
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0203	0.6449	1
Brugia malayi	follicle stimulating hormone receptor	0.0101	0.011	0.0171
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0101	0.011	0.0171
Schistosoma mansoni	opsin-like receptor	0.0101	0.011	0.0135
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0101	0.011	0.0135
Schistosoma mansoni	growth hormone secretagogue receptor	0.0101	0.011	0.0135
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0101	0.011	0.0135
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.011	0.0135
Brugia malayi	hypothetical protein	0.0101	0.011	0.0171
Brugia malayi	Dopamine receptor	0.0101	0.011	0.0171
Schistosoma mansoni	neuropeptide F-like receptor	0.0101	0.011	0.0135
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0101	0.011	0.0135
Schistosoma mansoni	opsin-like receptor	0.0101	0.011	0.0135
Schistosoma mansoni	biogenic amine receptor	0.0101	0.011	0.0135
Brugia malayi	Dopamine receptor protein 1	0.0101	0.011	0.0171
Schistosoma mansoni	metabotropic glutamate receptor	0.017	0.4407	0.5392
Schistosoma mansoni	biogenic amine receptor	0.0101	0.011	0.0135
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.017	0.4407	0.4647
Brugia malayi	G-protein coupled receptor	0.0101	0.011	0.0171
Schistosoma mansoni	neuropeptide receptor	0.0101	0.011	0.0135
Schistosoma mansoni	hypothetical protein	0.0101	0.011	0.0135
Schistosoma mansoni	hypothetical protein	0.0101	0.011	0.0135
Schistosoma mansoni	biogenic amine receptor	0.0101	0.011	0.0135
Brugia malayi	G-protein coupled receptor	0.0101	0.011	0.0171
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0101	0.011	0.0135
Brugia malayi	hypothetical protein	0.0101	0.011	0.0171
Brugia malayi	ORL1-like opioid receptor	0.0101	0.011	0.0171
Schistosoma mansoni	neuropeptide receptor	0.0101	0.011	0.0135
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0101	0.011	0.0135
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.011	0.0135
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.011	0.0135
Schistosoma mansoni	amine GPCR	0.0101	0.011	0.0135
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.011	0.0135
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0101	0.011	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0257	0.9752	1
Schistosoma mansoni	hypothetical protein	0.0101	0.011	0.0135
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0101	0.011	0.0135
Loa Loa (eye worm)	glutamate receptor	0.0203	0.6449	0.6574
Brugia malayi	putative neuropeptide receptor	0.0101	0.011	0.0171
Brugia malayi	larval opioid receptor	0.0101	0.011	0.0171
Brugia malayi	sulfakinin receptor protein	0.0101	0.011	0.0171
Brugia malayi	AKH receptor	0.0101	0.011	0.0171
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0101	0.011	0.0135
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0101	0.011	0.0171
Schistosoma mansoni	neuropeptide receptor	0.0101	0.011	0.0135
Schistosoma mansoni	neuropeptide receptor	0.0101	0.011	0.0135
Brugia malayi	Melatonin receptor type 1A	0.0101	0.011	0.0171
Schistosoma mansoni	myosin xvIII	0.0101	0.011	0.0135
Brugia malayi	putative neuropeptide receptor NPR1	0.0101	0.011	0.0171
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0101	0.011	0.0171
Schistosoma mansoni	adenoreceptor	0.0101	0.011	0.0135
Schistosoma mansoni	amine GPCR	0.0101	0.011	0.0135
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.011	0.0135
Brugia malayi	hypothetical protein	0.0101	0.011	0.0171
Schistosoma mansoni	neuropeptide F-like receptor	0.0101	0.011	0.0135
Brugia malayi	Serotonin receptor	0.0101	0.011	0.0171
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0101	0.011	0.0135
Brugia malayi	G protein-coupled receptor	0.0101	0.011	0.0171
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0101	0.011	0.0135
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0101	0.011	0.0135
Brugia malayi	hypothetical protein	0.0101	0.011	0.0171
Brugia malayi	Dopamine receptor protein 2	0.0101	0.011	0.0171
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0101	0.011	0.0171
Schistosoma mansoni	amine GPCR	0.0101	0.011	0.0135
Brugia malayi	neuropeptide F receptor	0.0101	0.011	0.0171

Activities

Activity type	Activity value	Assay description	Source	Reference
Displacement (binding)	= 2 %	Percent displacement of [3H]-CGS-21,680 binding to adenosine A2A receptors of bovine striatal membranes at 0.00005 M	ChEMBL.	15743197
Displacement (binding)	= 30 %	Percent displacement of [125I]-AB-MECA binding to adenosine A3 receptors of bovine cortical membranes at 0.00005 M	ChEMBL.	15743197
IC50 (binding)	= 304 nM	Inhibition of adenylyl cyclase activity in rat cortical membranes	ChEMBL.	15743197
Inhibition (binding)	= 18.1 %	Maximum percent inhibition of adenylyl cyclase activity in rat cortical membranes	ChEMBL.	15743197
Ki (binding)	= 350 nM	Displacement of [3H]-DPCPX binding to adenosine A1 receptors of bovine cortical membranes	ChEMBL.	15743197

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: CHEMBL611115

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 915012