TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.367 | Formula: C16H20N6O6
H donors: 2 H acceptors: 6 LogP: -0.94 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](C1OC(=O)C)OC(=O)C)n1cnc2c1ncnc2N
InChi: 1S/C16H20N6O6/c1-4-18-15(25)11-10(26-7(2)23)12(27-8(3)24)16(28-11)22-6-21-9-13(17)19-5-20-14(9)22/h5-6,10-12,16H,4H2,1-3H3,(H,18,25)(H2,17,19,20)/t10?,11-,12-,16+/m0/s1
InChiKey: OOWCXPUKERVNOX-LICYYNRDSA-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
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0201	0.0447	0.0416
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0589	0.1719	0.1332
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0589	0.1719	0.1674
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0201	0.0447	0.0416
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0201	0.0447	0.0416
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0201	0.0447	0.5
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.3114	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2316	0.7383	0.7379
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1682	0.5302	0.5294
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0201	0.0447	0.0416
Echinococcus granulosus	serine protein kinase ATM	0.0589	0.1719	0.1693
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1044	0.3213	0.3191
Schistosoma mansoni	hypothetical protein	0.0201	0.0447	0.0394
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0201	0.0447	0.0431
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0455	0.1281	0.1253
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1682	0.5302	0.5294
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2477	0.7911	0.7907
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1044	0.3213	0.3202
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0201	0.0447	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.3114	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0201	0.0447	0.0416
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0201	0.0447	0.0431
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0201	0.0447	0.0394
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2659	0.8507	0.8504
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2477	0.7911	0.7907
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0201	0.0447	0.0431
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0201	0.0447	0.0416
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.1473	0.4617	0.4366
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0075	0.0032	0.0032
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0201	0.0447	0.0416
Loa Loa (eye worm)	phosphatidylinositol 3	0.0201	0.0447	0.0447
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1044	0.3213	0.3202
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0201	0.0447	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.3114	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0589	0.1719	0.1706
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0201	0.0447	0.0394
Giardia lamblia	GTOR	0.3114	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1842	0.5829	0.5823
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0836	0.2528	0.2516
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0201	0.0447	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0388	0.106	0.1046
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0201	0.0447	0.0431
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0201	0.0447	0.0431
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0201	0.0447	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0635	0.1869	0.1869
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2022	0.6417	0.6411
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0201	0.0447	0.0416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1044	0.3213	0.3202
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0201	0.0447	0.0431
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2477	0.7911	0.7907
Loa Loa (eye worm)	hypothetical protein	0.0589	0.1719	0.1719
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3114	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1044	0.3213	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0589	0.1719	0.1693
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1044	0.3213	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0201	0.0447	0.0416
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1044	0.3213	0.2895
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0201	0.0447	0.0416
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1044	0.3213	0.2895
Loa Loa (eye worm)	hypothetical protein	0.0455	0.1281	0.1281
Loa Loa (eye worm)	phosphatidylinositol 3	0.0201	0.0447	0.0447
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0201	0.0447	0.0416
Loa Loa (eye worm)	phosphatidylinositol 3	0.0201	0.0447	0.0447
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0656	0.194	0.2153
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.3114	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1861	0.589	0.5883
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1044	0.3213	0.3191
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1044	0.3213	0.2895
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1044	0.3213	0.2895
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.3114	1	1
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.0201	0.0447	0.0394
Plasmodium vivax	hypothetical protein	0.0201	0.0447	0.5
Toxoplasma gondii	FATC domain-containing protein	0.0589	0.1719	0.1835
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1842	0.5829	0.5823
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0201	0.0447	0.0394
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0201	0.0447	0.0431
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0201	0.0447	0.0416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1679	0.5294	0.5286
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0201	0.0447	0.0431
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0388	0.106	0.1046
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0201	0.0447	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1861	0.589	0.5883
Schistosoma mansoni	hypothetical protein	0.0455	0.1281	0.1233
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0201	0.0447	0.0447
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.248	0.7919	0.7822
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0589	0.1719	0.1693
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2477	0.7911	0.7907
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0201	0.0447	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0589	0.1719	0.1674
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0201	0.0447	0.0447
Mycobacterium leprae	conserved hypothetical protein	0.0201	0.0447	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1682	0.5302	0.5294
Entamoeba histolytica	hypothetical protein	0.0589	0.1719	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2316	0.7383	0.7379
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0447	0.0447
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.3114	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0201	0.0447	0.0416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2316	0.7383	0.7379
Trypanosoma cruzi	target of rapamycin kinase 3	0.248	0.7919	0.7822
Trichomonas vaginalis	conserved hypothetical protein	0.0455	0.1281	0.1267
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0589	0.1719	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2316	0.7383	0.7379
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2089	0.6638	0.6632
Brugia malayi	FAT domain containing protein	0.0455	0.1281	0.1253
Loa Loa (eye worm)	hypothetical protein	0.0656	0.194	0.194
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.3114	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0589	0.1719	0.1706
Onchocerca volvulus		0.0201	0.0447	0.5
Onchocerca volvulus		0.0201	0.0447	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0447	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0447	0.0447
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.3114	1	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.3114	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0388	0.106	0.0642
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0201	0.0447	0.0431
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0589	0.1719	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.0201	0.0447	0.0447
Trichomonas vaginalis	conserved hypothetical protein	0.0656	0.194	0.1927
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.3114	1	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.248	0.7919	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1679	0.5294	0.5286
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1861	0.589	0.5883
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2316	0.7383	0.7379
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0201	0.0447	0.0416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2316	0.7383	0.7379
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0201	0.0447	0.0416
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0201	0.0447	0.0431
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0201	0.0447	0.0416
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0589	0.1719	0.1693
Toxoplasma gondii	target of rapamycin (TOR), putative	0.2316	0.7383	1
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.0201	0.0447	0.0394
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1044	0.3213	0.3202
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.3114	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0201	0.0447	0.5
Loa Loa (eye worm)	hypothetical protein	0.0388	0.106	0.106
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0201	0.0447	0.0416
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0201	0.0447	0.5
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1044	0.3213	0.3191
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3114	1	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.1294	0.4029	0.375
Loa Loa (eye worm)	phosphatidylinositol 3	0.0201	0.0447	0.0447
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0589	0.1719	0.1706
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1044	0.3213	0.3175
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0455	0.1281	0.1253
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0201	0.0447	0.0394
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0201	0.0447	0.0416
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0201	0.0447	0.0394
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0201	0.0447	0.0431
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3114	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1044	0.3213	0.3202
Entamoeba histolytica	protein kinase rad3, putative	0.0589	0.1719	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.1044	0.3213	0.3213
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0589	0.1719	0.1693
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.0201	0.0447	0.0416
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.3114	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1679	0.5294	0.5286
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1682	0.5302	0.5294
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2477	0.7911	0.7907
Echinococcus multilocularis	Zinc finger, PHD finger	0.0201	0.0447	0.0416
Echinococcus multilocularis	serine protein kinase ATM	0.0589	0.1719	0.1693
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0201	0.0447	0.0431
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0201	0.0447	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0447	0.0431
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2316	0.7383	0.7379
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0589	0.1719	0.1332
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0201	0.0447	0.0431
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0201	0.0447	0.0416
Echinococcus multilocularis		0.0201	0.0447	0.0416

Activities

Activity type	Activity value	Assay description	Source	Reference
BP (functional)	= 12 mmHg	Tested for the percent increase in aortic blood pressure (BP) in open chest anesthetized dog at intravenous dosage of 0.01 mg/kg	ChEMBL.	7365748
Duration (functional)	= 70 min	Total time in minutes elapsed from the initiation of the change until return to the pretest value of blood pressure in coronary sinus of anesthetized dog at intravenous dosage of 0.01 mg/kg	ChEMBL.	7365748
Duration (functional)	= 120 min	Total time in minutes elapsed from the initiation of the change until return to the pretest value of oxygen partial pressure in coronary sinus of anesthetized dog at intravenous dosage of 0.01 mg/kg	ChEMBL.	7365748
Duration (functional)	= 120 min	Total time in minutes elapsed from the initiation of the change until return to the pretest value of heart rate in coronary sinus of anesthetized dog at intravenous dosage of 0.01 mg/kg	ChEMBL.	7365748
HR (functional)	= 39 %	Tested for the percent increase in heart rate (HR) in open chest anesthetized dog at intravenous dosage of 0.01 mg/kg	ChEMBL.	7365748
LD50 (ADMET)	= 2 mg kg-1	Lethal dose in mice after intraperitoneal administration	ChEMBL.	7365748
LD50 (ADMET)	= 2 mg kg-1	Lethal dose in mice after peroral administration	ChEMBL.	7365748
LD50 (ADMET)	= 2 mg kg-1	Lethal dose in mice after intraperitoneal administration	ChEMBL.	7365748
LD50 (ADMET)	= 2 mg kg-1	Lethal dose in mice after peroral administration	ChEMBL.	7365748
PO2 (functional)	= 52 %	Tested for percent increase in coronary sinus partial pressure of oxygen (PO2) in open chest anesthetized dog at intravenous dosage of 0.01 mg/kg	ChEMBL.	7365748

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: CHEMBL317857

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 177381