TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.437 | Formula: C18H26N6O4
H donors: 4 H acceptors: 6 LogP: 1.26 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: C=CCNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2NC(CC)CC
InChi: 1S/C18H26N6O4/c1-4-7-19-17(27)14-12(25)13(26)18(28-14)24-9-22-11-15(20-8-21-16(11)24)23-10(5-2)6-3/h4,8-10,12-14,18,25-26H,1,5-7H2,2-3H3,(H,19,27)(H,20,21,23)
InChiKey: VLURUACXSRDDGN-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
Schistosoma mansoni	cathepsin F (C01 family)	0.0115	0.5948	0.562
Brugia malayi	Cathepsin L-like precursor	0.0115	0.5948	0.5948
Brugia malayi	Papain family cysteine protease containing protein	0.0061	0.0748	0.0748
Onchocerca volvulus	Cathepsin F homolog	0.0115	0.5948	1
Echinococcus multilocularis	cysteine protease	0.0115	0.5948	0.562
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0115	0.5948	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0072	0.1793	0.201
Plasmodium vivax	vivapain-2	0.0115	0.5948	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0115	0.5948	0.562
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0072	0.1793	0.1129
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2403	0.2403
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0072	0.1793	0.201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0115	0.5948	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0156	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Leishmania major	cathepsin L-like protease	0.0115	0.5948	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0072	0.1793	0.201
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0115	0.5948	1
Onchocerca volvulus		0.0115	0.5948	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Plasmodium vivax	vivapain-2	0.0115	0.5948	1
Brugia malayi	Cathepsin L-like precursor	0.0115	0.5948	0.5948
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0156	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0115	0.5948	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2403	0.2403
Leishmania major	cathepsin L-like protease	0.0115	0.5948	1
Onchocerca volvulus		0.0115	0.5948	1
Onchocerca volvulus		0.0115	0.5948	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0078	0.2403	0.1788
Leishmania major	cathepsin L-like protease	0.0115	0.5948	1
Treponema pallidum	ATP-dependent RNA helicase	0.0072	0.1793	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0061	0.0748	0.0748
Leishmania major	cathepsin L-like protease	0.0115	0.5948	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0156	1	1
Echinococcus granulosus	cathepsin l1	0.0078	0.2403	0.1788
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Toxoplasma gondii	cathepsin CPL	0.0115	0.5948	1
Plasmodium vivax	RNA helicase-1, putative	0.0072	0.1793	0.201
Trypanosoma cruzi	cysteine peptidase, putative	0.0115	0.5948	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0115	0.5948	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0078	0.2403	0.1788
Brugia malayi	Cathepsin L-like precursor	0.0078	0.2403	0.2403
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0115	0.5948	0.562
Onchocerca volvulus	Cathepsin L homolog	0.0115	0.5948	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0115	0.5948	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0115	0.5948	1
Loa Loa (eye worm)	hypothetical protein	0.0156	1	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0072	0.1793	0.1129
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0156	1	1
Echinococcus multilocularis	cathepsin b	0.0156	1	1
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0072	0.1793	0.1129
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0115	0.5948	0.562
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0072	0.1793	0.5
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0072	0.1793	0.201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0072	0.1793	0.1129
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1793	0.1793
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0115	0.5948	0.5948
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0065	0.1161	0.0446
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Echinococcus granulosus	cathepsin b	0.0156	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0115	0.5948	0.562
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0072	0.1793	1
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0072	0.1793	0.1129
Brugia malayi	Cathepsin L-like precursor	0.0115	0.5948	0.5948
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0072	0.1793	0.201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0115	0.5948	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2403	0.2403
Loa Loa (eye worm)	cathepsin B	0.0065	0.1161	0.1161
Trypanosoma cruzi	cysteine peptidase, putative	0.0115	0.5948	0.562
Onchocerca volvulus		0.0115	0.5948	1
Onchocerca volvulus		0.0115	0.5948	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.0072	0.1793	0.1321
Loa Loa (eye worm)	cysteine protease	0.0115	0.5948	0.5948
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Echinococcus granulosus	cathepsin b	0.0156	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Onchocerca volvulus		0.0078	0.2403	0.1467
Brugia malayi	Papain family cysteine protease containing protein	0.0115	0.5948	0.5948
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0115	0.5948	0.5948
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0072	0.1793	0.1321
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0065	0.1161	0.0446
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0115	0.5948	1
Loa Loa (eye worm)	ctsf protein	0.0115	0.5948	0.5948
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0115	0.5948	0.562
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0072	0.1793	0.201
Leishmania major	cysteine peptidase A (CPA)	0.0115	0.5948	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0072	0.1793	0.1129
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0115	0.5948	1
Entamoeba histolytica	cysteine protease, putative	0.0115	0.5948	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0115	0.5948	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0078	0.2403	0.3182
Echinococcus multilocularis	cathepsin b	0.0156	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0115	0.5948	1
Brugia malayi	Cathepsin L-like precursor	0.0115	0.5948	0.5948
Leishmania major	eukaryotic initiation factor 4a, putative	0.0072	0.1793	0.1321
Echinococcus granulosus	cathepsin l1	0.0115	0.5948	0.562
Entamoeba histolytica	cysteine proteinase, putative	0.0115	0.5948	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0156	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0115	0.5948	0.562
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0072	0.1793	0.1129
Brugia malayi	Cathepsin L-like precursor	0.0078	0.2403	0.2403
Entamoeba histolytica	cysteine proteinase, putative	0.0078	0.2403	0.3182
Leishmania major	cathepsin L-like protease	0.0115	0.5948	1
Leishmania major	cathepsin L-like protease	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Entamoeba histolytica	cysteine proteinase, putative	0.0115	0.5948	1
Leishmania major	cathepsin L-like protease	0.0115	0.5948	1
Onchocerca volvulus		0.0115	0.5948	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0065	0.1161	0.0794
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0115	0.5948	1
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0072	0.1793	0.1129
Onchocerca volvulus		0.0115	0.5948	1
Brugia malayi	Cathepsin L-like precursor	0.0115	0.5948	0.5948
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Brugia malayi	eukaryotic initiation factor 4A	0.0072	0.1793	0.1793
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0078	0.2403	0.3182
Trypanosoma cruzi	cruzipain precursor, putative	0.0115	0.5948	0.562
Trypanosoma cruzi	cysteine peptidase, putative	0.0115	0.5948	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Brugia malayi	cathepsin L-like precursor	0.0078	0.2403	0.2403
Echinococcus multilocularis	cysteine protease	0.0115	0.5948	0.562
Loa Loa (eye worm)	hypothetical protein	0.0115	0.5948	0.5948
Onchocerca volvulus	Cathepsin L homolog	0.0115	0.5948	1
Brugia malayi	Cathepsin L-like precursor	0.0115	0.5948	0.5948
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0065	0.1161	0.0794
Loa Loa (eye worm)	fibroinase	0.0115	0.5948	0.5948
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0078	0.2403	0.2403
Leishmania major	cathepsin L-like protease	0.0115	0.5948	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0115	0.5948	0.562
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0115	0.5948	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.078 nM	Coronary vasoactivity in dogs	ChEMBL.	3018244
EC50 (binding)	= 8900 nM	Potency against PC12 cell A2 adenosine receptor by adenylate cyclase activation	ChEMBL.	3018244
IC50 (binding)	= 17 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: 169957

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 66494