TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.346 | Formula: C14H21N5O6
H donors: 5 H acceptors: 7 LogP: -1.09 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCCn1c(=O)n(c2c1c(O)nc(n2)N)C1OC([C@H]([C@H]1O)O)CO
InChi: 1S/C14H21N5O6/c1-2-3-4-18-7-10(16-13(15)17-11(7)23)19(14(18)24)12-9(22)8(21)6(5-20)25-12/h6,8-9,12,20-22H,2-5H2,1H3,(H3,15,16,17,23)/t6?,8-,9-,12?/m1/s1
InChiKey: OJRTZJDQIGXWCY-HHJFIOHHSA-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	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0149	0.0479	0.2735
Echinococcus multilocularis	serine protein kinase ATM	0.0091	0.0196	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0196	0.0196
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.015	0.0485	0.0305
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0196	0.1121
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0149	0.0479	0.2735
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0351	0.1459	0.8126
Leishmania major	phosphatidylinositol 3-kinase, putative	0.015	0.0485	0.0305
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0089	0.0186	0.0572
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.015	0.0485	0.0485
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.015	0.0485	0.0444
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0411	0.1752	0.1717
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0149	0.0479	0.0438
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Echinococcus multilocularis	mitogen activated protein kinase 11	0.2109	1	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.015	0.0485	0.191
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0089	0.0186	0.0144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0091	0.0196	0.0615
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0089	0.0186	0.106
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.2109	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0091	0.0196	0.0154
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0196	0.1121
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1969	0.932	0.9317
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.015	0.0485	0.1769
Entamoeba histolytica	hypothetical protein	0.0351	0.1459	0.8126
Loa Loa (eye worm)	phosphatidylinositol 3	0.015	0.0485	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0242	0.0929	0.0929
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0319	0.1302	0.7431
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0196	0.1121
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.015	0.0485	0.0305
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0411	0.1752	1
Leishmania major	hypothetical protein, conserved	0.0724	0.3272	0.3145
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0091	0.0196	0.0615
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0089	0.0186	0.0144
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0089	0.0186	0.0186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.01	0.0239	0.1364
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0149	0.0479	0.1746
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.015	0.0485	0.0305
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Loa Loa (eye worm)	phosphatidylinositol 3	0.0514	0.225	0.225
Echinococcus multilocularis	mitogen activated protein kinase 11	0.2109	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Loa Loa (eye worm)	phosphatidylinositol 3	0.0109	0.0283	0.0283
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.015	0.0485	0.0305
Echinococcus multilocularis	mitogen activated protein kinase 14	0.2109	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.1969	0.932	0.9317
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.2109	1	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0091	0.0196	0.0069
Trichomonas vaginalis	conserved hypothetical protein	0.0059	0.0043	0.0243
Echinococcus granulosus	serine protein kinase ATM	0.0091	0.0196	0.0154
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0411	0.1752	0.1752
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.015	0.0485	0.0444
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0258	0.1008	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0319	0.1302	0.7431
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.015	0.0485	0.0305
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0574	0.2543	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0411	0.1752	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0149	0.0479	0.1874
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0091	0.0196	0.0154
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.015	0.0485	0.0305
Trypanosoma cruzi	target of rapamycin kinase 3	0.015	0.0485	0.0485
Trypanosoma cruzi	hypothetical protein, conserved	0.0684	0.3076	0.3076
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0371	0.1556	0.8746
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.01	0.0239	0.0054
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0089	0.0186	0.106
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0149	0.0479	0.1874
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.015	0.0485	0.191
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.015	0.0485	0.0485
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0149	0.0479	0.0479
Trichomonas vaginalis	conserved hypothetical protein	0.01	0.0239	0.1364
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0577	0.0577
Toxoplasma gondii	FATC domain-containing protein	0.0091	0.0196	0.036
Echinococcus granulosus	expressed protein	0.0412	0.1755	0.172
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0109	0.0283	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0043	0.0043
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.015	0.0485	0.0444
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0242	0.0929	0.089
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.015	0.0485	0.0305
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0089	0.0186	0.5
Echinococcus multilocularis	mitogen activated protein kinase 14	0.2109	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0196	0.1121
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0196	0.1121
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0196	0.1121
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0574	0.2543	0.2511
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.015	0.0485	0.0444
Entamoeba histolytica	protein kinase rad3, putative	0.0091	0.0196	0.0069
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0242	0.0929	0.089
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Giardia lamblia	GTOR	0.015	0.0485	0.315
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.015	0.0485	0.1769
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.015	0.0485	0.0444
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.015	0.0485	0.0485
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0411	0.1752	0.1752
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Echinococcus granulosus	mitogen activated protein kinase 14	0.2109	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Toxoplasma gondii	target of rapamycin (TOR), putative	0.015	0.0485	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.015	0.0485	0.0444
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0091	0.0196	0.0154
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0089	0.0186	0.0186
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0182	0.0636	0.2873
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0089	0.0186	0.0572
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.01	0.0239	0.1784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.015	0.0485	0.0305
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0149	0.0479	0.0299
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0242	0.0929	0.089
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0089	0.0186	0.0186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.2109	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Entamoeba histolytica	hypothetical protein	0.0091	0.0196	0.0069
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0196	0.1121
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.2109	1	1
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0089	0.0186	0.5
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0089	0.0186	0.0144
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0574	0.2543	0.2511
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0091	0.0196	0.0011
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Echinococcus granulosus	mitogen activated protein kinase 11	0.2109	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0091	0.0196	0.0196
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0091	0.0196	0.0154
Loa Loa (eye worm)	hypothetical protein	0.01	0.0239	0.0239
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0411	0.1752	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.015	0.0485	0.0485
Echinococcus multilocularis	Zinc finger, PHD finger	0.0089	0.0186	0.0144
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.2109	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0091	0.0196	0.0196
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0089	0.0186	0.0144
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0149	0.0479	0.2735
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0411	0.1752	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0163	0.0545	0.0505
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.015	0.0485	0.0305
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0091	0.0196	0.1121
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768
Echinococcus multilocularis	expressed protein	0.0412	0.1755	0.172
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0089	0.0186	0.106
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.015	0.0485	0.0485
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0485	0.2768

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	NT 0 uM	Ability to stimulate the natural killer response in murine in vitro cell assays	ChEMBL.	7932584
ED50 (functional)	= 11 uM	Augment antibody response of B cells to sheep red blood cell (SRBC) challenge (adjuvanticity)	ChEMBL.	7932584
ED50 (functional)	= 11 uM	Augment antibody response of B cells to sheep red blood cell (SRBC) challenge (adjuvanticity)	ChEMBL.	7932584
ED50 (functional)	= 100 uM	Ability to act as B-cell mitogens	ChEMBL.	7932584
ED50 (functional)	= 100 uM	Ability to act as B-cell mitogens	ChEMBL.	7932584
Max response (functional)	NT 0 %	Percent of maximum response was tested for its ability to stimulate the natural killer response in murine in vitro cell assays	ChEMBL.	7932584
Max response (functional)	= 70 %	Percent of maximum response was tested for its ability to act as B-cell mitogens (mitogenicity)	ChEMBL.	7932584
Max response (functional)	= 70 %	Percent of maximum response was tested for its ability to act as B-cell mitogens (mitogenicity)	ChEMBL.	7932584
Max response (functional)	= 86 %	Percent of maximum response was tested to augment the antibody response of B cells to sheep red blood cell challenge	ChEMBL.	7932584
Max response (functional)	= 86 %	Percent of maximum response was tested to augment the antibody response of B cells to sheep red blood cell challenge	ChEMBL.	7932584

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: CHEMBL116936

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 207206