TDR Targets

Basic information

Technical information

TDR Targets ID: 326759
Name: 2-(furan-2-yl)-5-[4-[(2-methylsulfanylthiophe n-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo [1,5-a][1,3,5]triazin-7-amine
MW: 428.534 | Formula: C18H20N8OS2
H donors: 1 H acceptors: 4 LogP: 2.57 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CSc1sccc1CN1CCN(CC1)c1nc(N)n2c(n1)nc(n2)c1ccco1
InChi: 1S/C18H20N8OS2/c1-28-15-12(4-10-29-15)11-24-5-7-25(8-6-24)17-21-16(19)26-18(22-17)20-14(23-26)13-3-2-9-27-13/h2-4,9-10H,5-8,11H2,1H3,(H2,19,20,21,22,23)
InChiKey: SQYCMFDPNZUWLY-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

2-(2-furyl)-5-[4-[(2-methylsulfanyl-3-thienyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
2-(2-furyl)-5-[4-[[2-(methylthio)-3-thienyl]methyl]-1-piperazinyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
[2-(2-furyl)-5-[4-[[2-(methylthio)-3-thienyl]methyl]piperazino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]amine
2-furan-2-yl-5-[4-[(2-methylsulfanylthiophen-3-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[5,1-f][1,3,5]triazin-7-amine
2-(2-furyl)-5-[4-[(2-methylsulfanyl-3-thienyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[5,1-f][1,3,5]triazin-7-amine
2-(2-furyl)-5-[4-[[2-(methylthio)-3-thienyl]methyl]-1-piperazinyl]-[1,2,4]triazolo[5,1-f][1,3,5]triazin-7-amine
[2-(2-furyl)-5-[4-[[2-(methylthio)-3-thienyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[5,1-f][1,3,5]triazin-7-yl]amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adenosine A2a receptor	Starlite/ChEMBL	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
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A2a receptor	410 aa	342 aa	23.1 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adenosine A2a receptor	410 aa	399 aa	28.1 %
Onchocerca volvulus		Adenosine A2a receptor	410 aa	337 aa	23.1 %
Onchocerca volvulus		Adenosine A2a receptor	410 aa	356 aa	23.9 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A2a receptor	410 aa	342 aa	23.1 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Adenosine A2a receptor	410 aa	366 aa	25.4 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Adenosine A2a receptor	410 aa	346 aa	28.3 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A2a receptor	410 aa	352 aa	23.6 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A2a receptor	410 aa	372 aa	22.8 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Adenosine A2a receptor	410 aa	340 aa	27.9 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A2a receptor	410 aa	368 aa	22.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	thymidylate synthase	0.0538	0.7011	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0037	0.0183	0.0261
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0042	0.0254	0.0354
Chlamydia trachomatis	dihydrofolate reductase	0.0219	0.267	0.5
Loa Loa (eye worm)	SRC-1	0.0042	0.0254	0.0354
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0042	0.0254	0.0354
Brugia malayi	Variant SH3 domain containing protein	0.0037	0.0183	0.0252
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0757	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0042	0.0254	0.0354
Schistosoma mansoni	dihydrofolate reductase	0.0219	0.267	0.3808
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0042	0.0254	0.0354
Schistosoma mansoni	tyrosine kinase	0.0042	0.0254	0.0362
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0037	0.0183	0.0252
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0042	0.0254	0.0354
Schistosoma mansoni	tyrosine kinase	0.0024	0.0006	0.0009
Brugia malayi	Dihydrofolate reductase	0.0219	0.267	0.3803
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0042	0.0254	0.0354
Echinococcus granulosus	c src tyrosine kinase	0.0042	0.0254	0.0354
Schistosoma mansoni	tyrosine kinase	0.0024	0.0006	0.0009
Schistosoma mansoni	growth factor receptor-bound protein	0.0037	0.0183	0.0261
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0538	0.7011	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0037	0.0183	0.0252
Schistosoma mansoni	tyrosine kinase	0.0042	0.0254	0.0362
Brugia malayi	dihydrofolate reductase family protein	0.0219	0.267	0.3803
Mycobacterium ulcerans	thymidylate synthase	0.0538	0.7011	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0042	0.0254	0.0354
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0042	0.0254	0.0354
Echinococcus multilocularis	c src tyrosine kinase	0.0042	0.0254	0.0354
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0757	1	0.5
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0757	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0042	0.0254	0.0354
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0042	0.0254	0.0362
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0538	0.7011	1
Schistosoma mansoni	adapter molecule crk	0.0037	0.0183	0.0261
Echinococcus multilocularis	dihydrofolate reductase	0.0219	0.267	0.3803
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0538	0.7011	1
Echinococcus granulosus	thymidylate synthase	0.0538	0.7011	1
Brugia malayi	SRC-1	0.0042	0.0254	0.0354
Loa Loa (eye worm)	thymidylate synthase	0.0538	0.7011	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0042	0.0254	0.0354
Echinococcus granulosus	dihydrofolate reductase	0.0219	0.267	0.3803
Schistosoma mansoni	tyrosine kinase	0.0042	0.0254	0.0362
Echinococcus granulosus	NCK adaptor protein	0.0037	0.0183	0.0252
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0024	0.0006	0.5
Schistosoma mansoni	nck2/grb4	0.0037	0.0183	0.0261
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0042	0.0254	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0183	0.0252
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0042	0.0254	0.0354
Echinococcus granulosus	growth factor receptor bound protein 2	0.0037	0.0183	0.0252
Brugia malayi	Tyrosine-protein kinase abl-1	0.0042	0.0254	0.0354
Loa Loa (eye worm)	dihydrofolate reductase	0.0219	0.267	0.3803
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0037	0.0183	0.0261
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0042	0.0254	0.0354
Onchocerca volvulus		0.0538	0.7011	1
Echinococcus multilocularis	NCK adaptor protein	0.0037	0.0183	0.0252
Brugia malayi	Sex muscle abnormal protein 5	0.0037	0.0183	0.0252
Schistosoma mansoni	tyrosine kinase	0.0042	0.0254	0.0362
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0042	0.0254	0.0354
Echinococcus multilocularis	thymidylate synthase	0.0538	0.7011	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0042	0.0254	0.0354
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0042	0.0254	0.0354
Brugia malayi	Variant SH3 domain containing protein	0.0037	0.0183	0.0252
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0042	0.0254	0.0354
Mycobacterium tuberculosis	Hypothetical protein	0.0256	0.3168	0.1148
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0757	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0042	0.0254	0.0354
Brugia malayi	hypothetical protein	0.0256	0.3168	0.4514
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0042	0.0254	0.0354
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0757	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0256	0.3168	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0042	0.0254	0.0354
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0037	0.0183	0.0252

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Compound was tested in mouse catalepsy study (po); inactive at 10 mg/kg	ChEMBL.	15294001
Activity (functional)	0	Compound was tested in mouse catalepsy study (po); inactive at 10 mg/kg	ChEMBL.	15294001
ED50 (functional)	0 mg kg-1	Effective peroral dose of the compound in rat catalepsy study	ChEMBL.	15294001
Ki (binding)	nM	Inhibition of [3H]-DPCPX binding to rat cerebral cortex adenosine A1 receptor	ChEMBL.	15294001
Ki (binding)	0 nM	Inhibition of [3H]-DPCPX binding to rat cerebral cortex adenosine A1 receptor	ChEMBL.	15294001
Ki (binding)	= 35 nM	Inhibition of [3H]-ZM-241,385 binidng to rat brain adenosine A2a receptor	ChEMBL.	15294001
Ki (binding)	= 35 nM	Inhibition of [3H]-ZM-241,385 binidng to rat brain adenosine A2a receptor	ChEMBL.	15294001
MED (functional)	0 mg kg-1	Minimum effective dose (po) for 6-hydroxydopamine rotation in male Sprague-Dawley rats	ChEMBL.	15294001

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: CHEMBL364988
PubChem: 11487190

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 326759