TDR Targets

Basic information

Technical information

TDR Targets ID: 1424615
Name: 8-[3-(phenylmethyl)triazolo[4,5-e]pyrimidin-7 -yl]-1,4-dioxa-8-azaspiro[4.5]decane
MW: 352.39 | Formula: C18H20N6O2
H donors: 0 H acceptors: 4 LogP: 1.73 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)Cn1nnc2c1ncnc2N1CCC2(CC1)OCCO2
InChi: 1S/C18H20N6O2/c1-2-4-14(5-3-1)12-24-17-15(21-22-24)16(19-13-20-17)23-8-6-18(7-9-23)25-10-11-26-18/h1-5,13H,6-12H2
InChiKey: CDVKNAYPTJTNEN-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

8-[3-(phenylmethyl)-7-triazolo[4,5-e]pyrimidinyl]-1,4-dioxa-8-azaspiro[4.5]decane
8-[3-(benzyl)triazolo[4,5-e]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane
8-[3-(phenylmethyl)-[1,2,3]triazolo[4,5-e]pyrimidin-7-yl]-1,4-dioxa-8-azaspiro[4.5]decane
ASN 08953611
SMR000000499
ZINC01347388
3-Benzyl-7-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
MLS000076164

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No 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
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0481	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0481	0.1452
Brugia malayi	Glycosyl hydrolases family 31 protein	0.016	0.3314	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0665	0.2056
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.2553	0.9055
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0036	0.0485	1
Echinococcus multilocularis	lamin	0.0026	0.0279	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0019	0.011	0.0333
Brugia malayi	MH2 domain containing protein	0.0117	0.2342	0.7068
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0481	0.5
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0485	1
Echinococcus multilocularis	neuropeptide receptor A26	0.0454	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1046	0.3155
Echinococcus multilocularis	lamin dm0	0.0026	0.0279	0.0171
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0481	0.1452
Brugia malayi	intermediate filament protein	0.0026	0.0279	0.0843
Brugia malayi	RNA binding protein	0.0127	0.2553	0.7703
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0279	0.0843
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.2342	0.7068
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0481	0.5
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0036	0.0485	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0481	0.1452
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.2553	0.9055
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.0485	0.1462
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0279	0.0843
Loa Loa (eye worm)	hypothetical protein	0.006	0.1046	0.3155
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.2342	0.7068
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0665	0.0561
Loa Loa (eye worm)	TAR-binding protein	0.0127	0.2553	0.7703
Schistosoma mansoni	hypothetical protein	0.0041	0.0613	0.1862
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.011	0.0333
Loa Loa (eye worm)	RNA binding protein	0.0127	0.2553	0.7703
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0481	0.1375
Trypanosoma brucei	glucosidase, putative	0.0036	0.0485	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0613	0.1849
Entamoeba histolytica	hypothetical protein	0.0043	0.0665	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0481	0.0375
Schistosoma mansoni	lamin	0.0026	0.0279	0.0627
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.3314	0.324
Brugia malayi	TAR-binding protein	0.0127	0.2553	0.7703
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.011	0.0333
Echinococcus granulosus	lamin dm0	0.0026	0.0279	0.0171
Echinococcus granulosus	tar DNA binding protein	0.0127	0.2553	0.247
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0613	0.1849
Entamoeba histolytica	hypothetical protein	0.0043	0.0665	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0485	1
Echinococcus granulosus	neuropeptide receptor A26	0.0454	1	1
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0279	0.0627
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.016	0.3314	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0485	0.0378
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0481	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0454	1	1
Echinococcus granulosus	lamin	0.0026	0.0279	0.0171
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0481	0.5
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0485	0.0378
Entamoeba histolytica	hypothetical protein	0.0043	0.0665	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.0485	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0127	0.2553	0.7703
Schistosoma mansoni	lamin	0.0026	0.0279	0.0627
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1046	0.3155
Brugia malayi	beta-lactamase family protein	0.0035	0.0481	0.1452
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0481	0.1375
Echinococcus granulosus	intermediate filament protein	0.0026	0.0279	0.0171
Onchocerca volvulus		0.0093	0.1781	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0481	0.1452
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.3314	0.324
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0485	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0665	0.2056
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0481	0.1452
Schistosoma mansoni	alpha glucosidase	0.0036	0.0485	0.1387
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0279	0.0843
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.0485	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0485	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0485	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0481	0.1452
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.2553	0.9055
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.2553	0.9055
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0268	0.081
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0481	0.1452
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0485	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0485	1
Onchocerca volvulus		0.0035	0.0481	0.1343
Schistosoma mansoni	alpha-glucosidase	0.0138	0.2808	1
Mycobacterium ulcerans	lipase LipD	0.0035	0.0481	0.5
Brugia malayi	hypothetical protein	0.0043	0.0665	0.2006
Echinococcus multilocularis	musashi	0.0026	0.0279	0.0171
Entamoeba histolytica	hypothetical protein	0.0043	0.0665	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0279	0.0843
Brugia malayi	RNA recognition motif domain containing protein	0.0127	0.2553	0.7703
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0485	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0481	0.1452
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0481	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.0485	0.1462
Schistosoma mansoni	alpha-glucosidase	0.0138	0.2808	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.016	0.3314	0.324
Onchocerca volvulus		0.0035	0.0481	0.1343
Brugia malayi	beta-lactamase	0.0035	0.0481	0.1452
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.4812	1
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.2553	0.9055
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0.0485	1
Onchocerca volvulus		0.0035	0.0481	0.1343
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0481	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0127	0.2553	0.247
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1046	0.3155
Brugia malayi	beta-lactamase family protein	0.0035	0.0481	0.1452
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.011	0.0333
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0481	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0665	0.0561
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0481	0.1452

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.5131 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1557265

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1424615