TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 320.387 | Formula: C16H24N4O3
H donors: 1 H acceptors: 3 LogP: 2.49 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)C1CCCC1
InChi: 1S/C16H24N4O3/c1-3-9-19-15(21)12-14(20(16(19)22)10-23-4-2)18-13(17-12)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
InChiKey: CKVKIGDVMJKZCT-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
Bos taurus	Adenosine A1 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 multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	306 aa	26.1 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	304 aa	25.3 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	277 aa	23.8 %
Schistosoma mansoni	opsin-like receptor	Adenosine A1 receptor	326 aa	312 aa	22.1 %
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 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	331 aa	25.7 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	311 aa	21.9 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	301 aa	25.6 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	296 aa	22.6 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.3 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	318 aa	22.3 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	326 aa	20.2 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	314 aa	21.7 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	307 aa	21.2 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	311 aa	21.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	alpha-amylase	0.0024	0.0356	0.0918
Trichomonas vaginalis	alpha-amylase, putative	0.0024	0.0356	0.0302
Mycobacterium ulcerans	glycogen branching protein	0.0097	0.3881	1
Schistosoma mansoni	alpha-amylase	0.0024	0.0356	0.0918
Mycobacterium leprae	Putative uncharacterized protein ML2045	0.0024	0.0356	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0018	0.0064	0.0064
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0018	0.0064	0.0166
Loa Loa (eye worm)	ctsf protein	0.0018	0.0064	0.0064
Trichomonas vaginalis	alpha-amylase, putative	0.0024	0.0356	0.0302
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Trichomonas vaginalis	alpha-amylase, putative	0.0024	0.0356	0.0302
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0018	0.0064	0.5
Entamoeba histolytica	1,4-alpha-glucan branching enzyme, putative	0.0097	0.3881	0.3946
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.0064	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.3881	0.3881
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.0064	0.0166
Onchocerca volvulus		0.0018	0.0064	1
Chlamydia trachomatis	1,4-alpha-glucan branching enzyme	0.0097	0.3881	1
Onchocerca volvulus	Cathepsin F homolog	0.0018	0.0064	1
Trichomonas vaginalis	starch branching enzyme II, putative	0.0097	0.3881	0.3946
Onchocerca volvulus		0.0018	0.0064	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Loa Loa (eye worm)	hypothetical protein	0.0223	1	1
Loa Loa (eye worm)	cysteine protease	0.0018	0.0064	0.0064
Entamoeba histolytica	beta/alpha-amylase precursor, putative	0.0024	0.0356	0.0302
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0018	0.0064	0.0166
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Brugia malayi	1,4-alpha-glucan branching enzyme	0.0097	0.3881	0.3881
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0064	0.0064
Brugia malayi	sulfakinin receptor protein	0.0223	1	1
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0064	0.0064
Trichomonas vaginalis	alpha-amylase, putative	0.0218	0.9734	1
Giardia lamblia	1,4-alpha-glucan branching enzyme	0.0097	0.3881	0.5
Trichomonas vaginalis	amylase, putative	0.0024	0.0356	0.0302
Plasmodium vivax	vivapain-2	0.0018	0.0064	0.5
Trichomonas vaginalis	amylase, putative	0.0097	0.3881	0.3946
Entamoeba histolytica	alpha-amylase family protein	0.0218	0.9734	1
Schistosoma mansoni	alpha-amylase	0.0024	0.0356	0.0918
Loa Loa (eye worm)	alpha amylase	0.0024	0.0356	0.0356
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0018	0.0064	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Trichomonas vaginalis	alpha-amylase, putative	0.0024	0.0356	0.0302
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0024	0.0356	0.0356
Trypanosoma cruzi	cruzipain precursor, putative	0.0068	0.248	1
Schistosoma mansoni	hypothetical protein	0.0024	0.0356	0.0918
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0024	0.0356	0.0356
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.0064	1
Entamoeba histolytica	hypothetical protein	0.0024	0.0356	0.0302
Trichomonas vaginalis	alpha-amylase, putative	0.0024	0.0356	0.0302
Entamoeba histolytica	oligo-1,6-glucosidase, putative	0.0024	0.0356	0.0302
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Loa Loa (eye worm)	fibroinase	0.0018	0.0064	0.0064
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0018	0.0064	0.5
Entamoeba histolytica	alpha-amylase, putative	0.0024	0.0356	0.0302
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.0064	0.0166
Schistosoma mansoni	alpha-amylase	0.0024	0.0356	0.0918
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0064	0.0064
Onchocerca volvulus		0.0018	0.0064	1
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0064	0.0064
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.0064	0.0166
Toxoplasma gondii	glycosyltransferase	0.0097	0.3881	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.248	1
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0356	0.0302
Schistosoma mansoni	alpha-amylase	0.0024	0.0356	0.0918
Entamoeba histolytica	alpha-amylase family protein	0.0024	0.0356	0.0302
Trypanosoma cruzi	major cysteine proteinase, putative	0.0053	0.1779	0.7098
Echinococcus multilocularis	cysteine protease	0.0018	0.0064	0.0166
Onchocerca volvulus		0.0018	0.0064	1
Loa Loa (eye worm)	alpha amylase	0.0024	0.0356	0.0356
Echinococcus multilocularis	trehalose 6 phosphate hydrolase	0.0024	0.0356	0.0918
Echinococcus multilocularis	cysteine protease	0.0018	0.0064	0.0166
Entamoeba histolytica	alpha-amylase family protein	0.0218	0.9734	1
Mycobacterium tuberculosis	1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme)	0.0097	0.3881	1
Trichomonas vaginalis	alpha-amylase, putative	0.0218	0.9734	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Trichomonas vaginalis	alpha-amylase, putative	0.0024	0.0356	0.0302
Leishmania major	cathepsin L-like protease	0.0068	0.248	1
Trichomonas vaginalis	amylase, putative	0.0218	0.9734	1
Trichomonas vaginalis	amylase, putative	0.0218	0.9734	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Onchocerca volvulus		0.0018	0.0064	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.0064	0.0166
Echinococcus granulosus	glucan 14 alpha branching enzyme 1	0.0097	0.3881	1
Leishmania major	cathepsin L-like protease	0.0068	0.248	1
Trichomonas vaginalis	alpha-amylase, putative	0.0218	0.9734	1
Plasmodium vivax	vivapain-2	0.0018	0.0064	0.5
Toxoplasma gondii	alpha amylase, catalytic domain-containing protein	0.0097	0.3881	1
Echinococcus granulosus	alpha glucosidase	0.0024	0.0356	0.0918
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0018	0.0064	0.0064
Echinococcus multilocularis	glucan (1,4 alpha), branching enzyme 1	0.0097	0.3881	1
Entamoeba histolytica	alpha-amylase family protein	0.0024	0.0356	0.0302
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0064	0.0064
Trichomonas vaginalis	alpha-amylase, putative	0.0024	0.0356	0.0302
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0062	0.2196	0.8824
Brugia malayi	Papain family cysteine protease containing protein	0.0018	0.0064	0.0064
Trichomonas vaginalis	alpha-amylase, putative	0.0024	0.0356	0.0302
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.0064	0.0166
Trichomonas vaginalis	alpha-amylase, putative	0.0194	0.8583	0.8809
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.0064	0.0166
Entamoeba histolytica	1,4-alpha-glucan branching enzyme, putative	0.0097	0.3881	0.3946
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.248	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Echinococcus granulosus	cathepsin l1	0.0018	0.0064	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0064	0.0064
Toxoplasma gondii	1,4-alpha-glucan-branching enzyme	0.0097	0.3881	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.248	0.5
Trichomonas vaginalis	alpha-amylase, putative	0.0218	0.9734	1
Echinococcus granulosus	trehalose 6 phosphate hydrolase	0.0024	0.0356	0.0918
Leishmania major	cathepsin L-like protease	0.0068	0.248	1
Trichomonas vaginalis	alpha-amylase, putative	0.0024	0.0356	0.0302
Onchocerca volvulus		0.0018	0.0064	1
Schistosoma mansoni	starch branching enzyme II	0.0097	0.3881	1
Onchocerca volvulus		0.0018	0.0064	1
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0064	0.0064
Entamoeba histolytica	alpha-amylase, putative	0.0024	0.0356	0.0302
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.248	1
Toxoplasma gondii	Alpha-amylase AMY3, putative	0.0024	0.0356	0.0765
Echinococcus multilocularis	alpha glucosidase	0.0024	0.0356	0.0918

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.493 nM	Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes	ChEMBL.	9484505
Ki (binding)	= 0.493 nM	Displacement of [3H]-CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes	ChEMBL.	9484505

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

No external resources registered for this compound

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 262971