TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.416 | Formula: C19H23N5O5
H donors: 4 H acceptors: 6 LogP: 0.71 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1nc(OCCCc1ccccc1)nc2N
InChi: 1S/C19H23N5O5/c20-16-13-17(24(10-21-13)18-15(27)14(26)12(9-25)29-18)23-19(22-16)28-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,25-27H,4,7-9H2,(H2,20,22,23)/t12-,14-,15-,18-/m0/s1
InChiKey: UDWLAWJOABGYPL-OWCBBSPXSA-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

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b receptor		References
Homo sapiens	adenosine A2a 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
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	287 aa	23.3 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	305 aa	24.3 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Adenosine A1 receptor	326 aa	340 aa	28.8 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	319 aa	21.3 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	328 aa	20.4 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	305 aa	24.3 %
Schistosoma mansoni	opsin-like receptor	Adenosine A1 receptor	326 aa	309 aa	21.0 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	23.9 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.4 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	300 aa	25.3 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	20.9 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	321 aa	21.5 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	21.1 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	313 aa	20.8 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	326 aa	26.4 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	276 aa	23.2 %
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0256	0.6314	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0256	0.6314	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0121	0.118	0.1869
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0112	0.0838	0.1326
Loa Loa (eye worm)	hypothetical protein	0.0256	0.6314	0.6314
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0256	0.6314	1
Echinococcus multilocularis	FTZ F1 alpha	0.0256	0.6314	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0353	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0121	0.118	0.1869
Loa Loa (eye worm)	hypothetical protein	0.0135	0.173	0.173
Schistosoma mansoni	nuclear hormone receptor	0.0121	0.118	0.0374
Brugia malayi	photoreceptor-specific nuclear receptor	0.0256	0.6314	0.6151
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0135	0.173	0.0974
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0135	0.173	0.173
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0256	0.6314	0.6151
Loa Loa (eye worm)	hypothetical protein	0.0256	0.6314	0.6314
Brugia malayi	tailless protein	0.0121	0.118	0.079
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0121	0.118	0.0374
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0112	0.0838	0.1326
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0121	0.118	0.1869
Loa Loa (eye worm)	hypothetical protein	0.0256	0.6314	0.6314
Echinococcus granulosus	tyrosine protein kinase Blk	0.0101	0.0424	0.0672
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0101	0.0424	0.0672
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0256	0.6314	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0256	0.6314	0.6151
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0121	0.118	0.1869
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Echinococcus granulosus	tyrosine kinase	0.0101	0.0424	0.0672
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0256	0.6314	0.6151
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0112	0.0838	0.1326
Brugia malayi	orphan nuclear receptor NR2E1	0.0121	0.118	0.079
Loa Loa (eye worm)	hypothetical protein	0.0353	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0098	0.0305	0.0483
Brugia malayi	Steroid receptor seven-up type 2	0.0256	0.6314	0.6151
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0112	0.0838	0.1326
Schistosoma mansoni	retinoic acid receptor RXR	0.0256	0.6314	0.5978
Schistosoma mansoni	thyroid hormone receptor	0.0256	0.6314	0.5978
Schistosoma mansoni	nuclear hormone receptor	0.0256	0.6314	0.5978
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0112	0.0838	0.1326
Echinococcus multilocularis	nuclear receptor nhr 48	0.0121	0.118	0.1869
Echinococcus granulosus	ecdysone induced protein 78C	0.0256	0.6314	1
Loa Loa (eye worm)	hypothetical protein	0.0256	0.6314	0.6314
Echinococcus granulosus	FTZ F1 alpha	0.0256	0.6314	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0112	0.0838	0.1326
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Onchocerca volvulus		0.03	0.7982	0.7712
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0256	0.6314	0.5978
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0135	0.173	0.274
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0256	0.6314	0.6151
Loa Loa (eye worm)	hypothetical protein	0.0256	0.6314	0.6314
Brugia malayi	Nuclear hormone receptor-like 1	0.0135	0.173	0.1364
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Brugia malayi	ecdysone receptor	0.0121	0.118	0.079
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0101	0.0424	0.0672
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0112	0.0838	0.1326
Loa Loa (eye worm)	SRC-1	0.0112	0.0838	0.0838
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0256	0.6314	1
Brugia malayi	conserved hypotetical protein	0.0121	0.118	0.079
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0121	0.118	0.1869
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0256	0.6314	0.5821
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0112	0.0838	0.1326
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0256	0.6314	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0256	0.6314	0.5978
Loa Loa (eye worm)	hypothetical protein	0.0256	0.6314	0.6314
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0121	0.118	0.1869
Brugia malayi	hypothetical protein	0.0121	0.118	0.079
Brugia malayi	hypothetical protein	0.0121	0.118	0.079
Brugia malayi	nuclear hormone receptor	0.0121	0.118	0.079
Brugia malayi	nuclear receptor NHR-67	0.0121	0.118	0.079
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Schistosoma mansoni	zinc finger protein	0.0121	0.118	0.0374
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0353	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0256	0.6314	0.5978
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0256	0.6314	1
Brugia malayi	hypothetical protein	0.0135	0.173	0.1364
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0256	0.6314	0.6151
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0256	0.6314	0.6314
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0256	0.6314	1
Loa Loa (eye worm)	DR-78	0.0121	0.118	0.118
Brugia malayi	SRC-1	0.0112	0.0838	0.0432
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0101	0.0424	0.0672
Brugia malayi	Nuclear hormone receptor E75	0.0121	0.118	0.079
Schistosoma mansoni	nuclear receptor	0.0121	0.118	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Brugia malayi	nuclear receptor RXR	0.0121	0.118	0.079
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0256	0.6314	0.6151
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0256	0.6314	0.6151
Brugia malayi	nuclear receptor NHR-88	0.0256	0.6314	0.6151
Loa Loa (eye worm)	TK protein kinase	0.0101	0.0424	0.0424
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0256	0.6314	0.5978
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0256	0.6314	0.5978
Onchocerca volvulus	Protein ultraspiracle homolog	0.0256	0.6314	0.5821
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0112	0.0838	0.1326
Schistosoma mansoni	nuclear hormone receptor	0.0121	0.118	0.0374
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0256	0.6314	0.6314
Brugia malayi	Nuclear hormone receptor-like 1	0.0135	0.173	0.1364
Schistosoma mansoni	nuclear receptor nhr-48	0.0121	0.118	0.0374
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0256	0.6314	0.5978
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0121	0.118	0.1869
Schistosoma mansoni	nuclear receptor	0.0121	0.118	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0256	0.6314	0.6314
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0112	0.0838	0.1326
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0256	0.6314	0.6151
Onchocerca volvulus		0.0256	0.6314	0.5821
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0256	0.6314	0.5978
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0256	0.6314	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0256	0.6314	0.5978
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0256	0.6314	0.6151
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0256	0.6314	1
Schistosoma mansoni	thyroid hormone receptor	0.0256	0.6314	0.5978
Loa Loa (eye worm)	hypothetical protein	0.0353	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0256	0.6314	0.6151
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0112	0.0838	0.1326
Loa Loa (eye worm)	hypothetical protein	0.0135	0.173	0.173
Loa Loa (eye worm)	hypothetical protein	0.0256	0.6314	0.6314
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0112	0.0838	0.1326
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0112	0.0838	0.1326
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0256	0.6314	0.6151
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0256	0.6314	0.6314
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0121	0.118	0.079
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Schistosoma mansoni	coup transcription factor	0.0256	0.6314	0.5978
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0256	0.6314	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0101	0.0424	0.0672
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0135	0.173	0.274
Loa Loa (eye worm)	hypothetical protein	0.0135	0.173	0.173
Echinococcus granulosus	thyroid hormone receptor alpha	0.0121	0.118	0.1869
Brugia malayi	nuclear hormone receptor family member odr-7	0.0121	0.118	0.079
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0121	0.118	0.118
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0121	0.118	0.079
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0121	0.118	0.1869
Onchocerca volvulus	Bile acid receptor homolog	0.0256	0.6314	0.5821
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0121	0.118	0.118
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0112	0.0838	0.1326
Brugia malayi	Nuclear hormone receptor-like 1	0.0256	0.6314	0.6151
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0098	0.0305	0.0483
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0135	0.173	0.0974
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0256	0.6314	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0121	0.118	0.1869
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0121	0.118	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0135	0.173	0.173
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0256	0.6314	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0112	0.0838	0.1326
Brugia malayi	nuclear receptor NHR-88	0.0121	0.118	0.079
Loa Loa (eye worm)	hypothetical protein	0.0135	0.173	0.173
Brugia malayi	steroid hormone receptor	0.0256	0.6314	0.6151
Entamoeba histolytica	protein kinase, putative	0.009	0	0.5
Brugia malayi	nuclear hormone receptor	0.0256	0.6314	0.6151
Brugia malayi	hypothetical protein	0.0135	0.173	0.1364
Brugia malayi	ecdysteroid receptor	0.0256	0.6314	0.6151
Loa Loa (eye worm)	nuclear hormone receptor	0.0121	0.118	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0256	0.6314	0.6314
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0256	0.6314	0.6151
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0256	0.6314	0.6151
Loa Loa (eye worm)	steroid hormone receptor	0.0256	0.6314	0.6314
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0256	0.6314	0.6314
Onchocerca volvulus		0.0353	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0256	0.6314	1
Brugia malayi	nuclear receptor RXR	0.0135	0.173	0.1364
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0256	0.6314	0.6314
Loa Loa (eye worm)	hypothetical protein	0.0121	0.118	0.118
Echinococcus multilocularis	ecdysone induced protein 78C	0.0256	0.6314	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0121	0.118	0.1869
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0112	0.0838	0.1326
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0112	0.0838	0.1326
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0256	0.6314	0.6314
Brugia malayi	Nuclear hormone receptor E75	0.0121	0.118	0.079

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 4.7	Effective concentration of the compound required for prolongation of the stimulus-QRS interval by 50% of the maximum response at the A1 adenosine receptor in langendorff guinea pig heart preparation	ChEMBL.	2016708
EC50 (functional)	= 7.21	Concentration of the compound required for coronary arteries vasodilation at the A2 adenosine receptor in langendorff guinea pig heart preparation	ChEMBL.	2016708

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: CHEMBL2311199

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 1699528