TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 376.367 | Formula: C16H20N6O5
H donors: 5 H acceptors: 7 LogP: -1.59 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(C#CC(O)C)nc2N
InChi: 1S/C16H20N6O5/c1-3-18-15(26)12-10(24)11(25)16(27-12)22-6-19-9-13(17)20-8(21-14(9)22)5-4-7(2)23/h6-7,10-12,16,23-25H,3H2,1-2H3,(H,18,26)(H2,17,20,21)
InChiKey: GPCASTDOVZHXHU-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

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.4014	0.5946
Toxoplasma gondii	cathepsin B	0.0196	0.3093	0.4581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0182	0.2737	0.2737
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0342	0.6751	1
Brugia malayi	Papain family cysteine protease containing protein	0.0182	0.2737	0.2737
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Loa Loa (eye worm)	fibroinase	0.0342	0.6751	0.6751
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0233	0.4014	0.4014
Echinococcus multilocularis	cathepsin L	0.0182	0.2737	0.2737
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0196	0.3093	0.3093
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.4014	0.5946
Giardia lamblia	Cathepsin B precursor	0.0196	0.3093	1
Onchocerca volvulus		0.0233	0.4014	0.5946
Echinococcus multilocularis	cathepsin b	0.0471	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Brugia malayi	Cathepsin L-like precursor	0.0342	0.6751	0.6751
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0342	0.6751	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0342	0.6751	0.6751
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Echinococcus granulosus	cathepsin l1	0.0233	0.4014	0.4014
Loa Loa (eye worm)	hypothetical protein	0.0109	0.09	0.09
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0342	0.6751	1
Brugia malayi	Cathepsin L-like precursor	0.0233	0.4014	0.4014
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0109	0.09	0.09
Loa Loa (eye worm)	hypothetical protein	0.0233	0.4014	0.4014
Trypanosoma cruzi	cysteine proteinase, putative	0.0182	0.2737	0.2737
Brugia malayi	Papain family cysteine protease containing protein	0.0182	0.2737	0.2737
Trypanosoma cruzi	cysteine peptidase, putative	0.0182	0.2737	0.2737
Onchocerca volvulus		0.0342	0.6751	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Onchocerca volvulus	Cathepsin L homolog	0.0342	0.6751	1
Giardia lamblia	Cathepsin B precursor	0.0196	0.3093	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Entamoeba histolytica	cysteine proteinase, putative	0.0342	0.6751	1
Plasmodium vivax	vivapain-3	0.0182	0.2737	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0435	0.9102	0.9102
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0471	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0342	0.6751	1
Loa Loa (eye worm)	hypothetical protein	0.0233	0.4014	0.4014
Onchocerca volvulus	Cathepsin F homolog	0.0342	0.6751	1
Onchocerca volvulus		0.0342	0.6751	1
Trypanosoma cruzi	cysteine protease, putative	0.0182	0.2737	0.2737
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0342	0.6751	1
Onchocerca volvulus		0.0342	0.6751	1
Echinococcus granulosus	cathepsin l1	0.0342	0.6751	0.6751
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0342	0.6751	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0182	0.2737	0.4054
Loa Loa (eye worm)	cathepsin B	0.0196	0.3093	0.3093
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0182	0.2737	0.4054
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0342	0.6751	0.6751
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Brugia malayi	cathepsin F-like cysteine proteinase	0.0109	0.09	0.09
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0109	0.09	0.09
Leishmania major	cathepsin L-like protease	0.0435	0.9102	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0342	0.6751	0.6751
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0326	0.6365	0.6365
Schistosoma mansoni	cathepsin F (C01 family)	0.0342	0.6751	0.6751
Schistosoma mansoni	cathepsin s	0.0109	0.09	0.09
Trypanosoma cruzi	cysteine peptidase, putative	0.0109	0.09	0.09
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Onchocerca volvulus		0.0342	0.6751	1
Echinococcus multilocularis	cathepsin b	0.0471	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0182	0.2737	0.4054
Trypanosoma cruzi	cruzipain precursor, putative	0.0109	0.09	0.09
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0342	0.6751	1
Plasmodium vivax	vivapain-1	0.0182	0.2737	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0182	0.2737	0.2737
Brugia malayi	Cathepsin L-like precursor	0.0233	0.4014	0.4014
Trypanosoma cruzi	cysteine peptidase, putative	0.0435	0.9102	0.9102
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Leishmania major	cathepsin L-like protease	0.0435	0.9102	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0182	0.2737	0.2737
Entamoeba histolytica	cysteine proteinase, putative	0.0182	0.2737	0.4054
Toxoplasma gondii	cathepsin CPL	0.0342	0.6751	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0471	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Echinococcus multilocularis	cysteine protease	0.0342	0.6751	0.6751
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Brugia malayi	Cathepsin L-like precursor	0.0342	0.6751	0.6751
Entamoeba histolytica	cysteine proteinase, putative	0.0233	0.4014	0.5946
Brugia malayi	Cathepsin L-like precursor	0.0342	0.6751	0.6751
Brugia malayi	Cathepsin L-like precursor	0.0109	0.09	0.09
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0182	0.2737	0.2737
Entamoeba histolytica	cysteine proteinase 2	0.0182	0.2737	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0342	0.6751	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0196	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0109	0.09	0.09
Leishmania major	cysteine peptidase A (CPA)	0.0342	0.6751	0.6088
Echinococcus granulosus	cathepsin L	0.0182	0.2737	0.2737
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Leishmania major	cathepsin L-like protease	0.0342	0.6751	0.6088
Loa Loa (eye worm)	cysteine protease	0.0342	0.6751	0.6751
Schistosoma mansoni	cathepsin F (C01 family)	0.0233	0.4014	0.4014
Entamoeba histolytica	cysteine proteinase, putative	0.0182	0.2737	0.4054
Onchocerca volvulus	Cathepsin L homolog	0.0342	0.6751	1
Plasmodium vivax	unspecified product	0.0109	0.09	0.1333
Plasmodium vivax	vivapain-2	0.0342	0.6751	1
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0196	0.3093	0.0559
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0342	0.6751	0.6751
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0342	0.6751	0.6751
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0342	0.6751	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0342	0.6751	0.6751
Leishmania major	cathepsin L-like protease	0.0342	0.6751	0.6088
Echinococcus multilocularis	cysteine protease	0.0342	0.6751	0.6751
Loa Loa (eye worm)	hypothetical protein	0.0109	0.09	0.09
Onchocerca volvulus		0.0342	0.6751	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0342	0.6751	0.6751
Brugia malayi	Papain family cysteine protease containing protein	0.0342	0.6751	0.6751
Brugia malayi	Cathepsin L-like precursor	0.0342	0.6751	0.6751
Loa Loa (eye worm)	ctsf protein	0.0342	0.6751	0.6751
Entamoeba histolytica	cysteine proteinase, putative	0.0342	0.6751	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0342	0.6751	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0342	0.6751	0.6751
Entamoeba histolytica	cysteine protease, putative	0.0342	0.6751	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0471	1	1
Echinococcus granulosus	cathepsin b	0.0471	1	1
Leishmania major	cathepsin L-like protease	0.0342	0.6751	0.6088
Echinococcus granulosus	cathepsin b	0.0471	1	1
Brugia malayi	Cathepsin L-like precursor	0.0342	0.6751	0.6751
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Echinococcus granulosus	cysteine protease	0.0182	0.2737	0.2737
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0196	0.3093	0.4581
Plasmodium vivax	unspecified product	0.0182	0.2737	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0342	0.6751	1
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0342	0.6751	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0182	0.2737	0.2737
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Loa Loa (eye worm)	hypothetical protein	0.0233	0.4014	0.4014
Leishmania major	cathepsin L-like protease	0.0342	0.6751	0.6088
Giardia lamblia	Cathepsin B precursor	0.0196	0.3093	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Brugia malayi	cathepsin L-like precursor	0.0233	0.4014	0.4014
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0182	0.2737	0.2737
Leishmania major	cathepsin L-like protease	0.0435	0.9102	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0182	0.2737	0.4054
Onchocerca volvulus		0.0342	0.6751	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0342	0.6751	1
Loa Loa (eye worm)	hypothetical protein	0.0471	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0342	0.6751	0.6751
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0471	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0435	0.9102	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0471	1	1
Onchocerca volvulus		0.0342	0.6751	1
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0342	0.6751	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0342	0.6751	0.6751
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0342	0.6751	0.6751
Entamoeba histolytica	cysteine proteinase, putative	0.0182	0.2737	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0342	0.6751	1
Entamoeba histolytica	cysteine protease, putative	0.0182	0.2737	0.4054
Trypanosoma cruzi	cruzipain precursor, putative	0.0435	0.9102	0.9102
Leishmania major	cathepsin L-like protease	0.0342	0.6751	0.6088
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0182	0.2737	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0435	0.9102	0.9102
Trypanosoma cruzi	major cysteine proteinase, putative	0.0167	0.2351	0.2351
Plasmodium vivax	vivapain-2	0.0342	0.6751	1
Loa Loa (eye worm)	hypothetical protein	0.0342	0.6751	0.6751

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 657 nM	Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneously beating rat atria	ChEMBL.	8201607
EC50 (functional)	= 828 nM	Negative chronotropic activity via A2 Adenosine receptor was tested monitoring vasodilation in rat aorta	ChEMBL.	8201607
k' (ADMET)	= 0.23	Hydrophobicity index (k') (RP-HPLC)	ChEMBL.	8201607
Ki (binding)	= 7.6 nM	Affinity for the adenosine A2 receptor was evaluated in a competition assay in rat striatum using [3H]-CGS- 21680 as radioligand	ChEMBL.	8201607
Ki (binding)	= 11.1 nM	Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand	ChEMBL.	8201607
Ratio (functional)	= 4.7	Inhibition compared to inhibition by NECA (IC50 ratio) of rabbit platelet aggregation induced by ADP	ChEMBL.	8201607
Selectivity (binding)	= 1.5	Ratio between Ki values of A1 and A2 receptors was determined	ChEMBL.	8201607

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: 171549

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 70212