TDR Targets

Basic information

Technical information

TDR Targets ID: 975170
Name: N'-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]e thyl]-N'-ethyl-2-furan-2-yl-[1,2,4]triazolo[5 ,1-f]pyrimidine-5,7-diamine
MW: 468.502 | Formula: C23H26F2N8O
H donors: 1 H acceptors: 3 LogP: 3.17 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCN(c1nc(N)n2c(c1)nc(n2)c1ccco1)CCN1CCN(CC1)c1ccc(cc1F)F
InChi: 1S/C23H26F2N8O/c1-2-31(10-7-30-8-11-32(12-9-30)18-6-5-16(24)14-17(18)25)20-15-21-27-22(19-4-3-13-34-19)29-33(21)23(26)28-20/h3-6,13-15H,2,7-12H2,1H3,(H2,26,28)
InChiKey: NNNNMFPJHIXPES-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

N'-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N'-ethyl-2-(2-furyl)-[1,2,4]triazolo[5,1-f]pyrimidine-5,7-diamine
N'-[2-[4-(2,4-difluorophenyl)-1-piperazinyl]ethyl]-N'-ethyl-2-(2-furyl)-[1,2,4]triazolo[5,1-f]pyrimidine-5,7-diamine
[5-amino-2-(2-furyl)-[1,2,4]triazolo[5,1-f]pyrimidin-7-yl]-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-ethyl-amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	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
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	lactate dehydrogenase a	0.0573	0.5919	0.5919
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Echinococcus granulosus	lactate dehydrogenase protein	0.0573	0.5919	0.5919
Brugia malayi	lactate dehydrogenase.	0.0573	0.5919	0.5919
Echinococcus multilocularis	L lactate dehydrogenase	0.035	0.2155	0.2155
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Brugia malayi	thymidylate synthase	0.0226	0.0052	0.0052
Plasmodium falciparum	malate dehydrogenase	0.0573	0.5919	0.9432
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0602	0.641	0.641
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Wolbachia endosymbiont of Brugia malayi	malate dehydrogenase	0.0573	0.5919	0.5
Mycobacterium ulcerans	thymidylate synthase	0.0226	0.0052	0.0052
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0594	0.6275	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0814	1	1
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0223	0	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0594	0.6275	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0223	0	0.5
Plasmodium falciparum	L-lactate dehydrogenase	0.0573	0.5919	0.9432
Chlamydia trachomatis	dihydrofolate reductase	0.0814	1	1
Echinococcus granulosus	L lactate dehydrogenase B chain	0.0573	0.5919	0.5919
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0223	0	0.5
Echinococcus multilocularis	lactate dehydrogenase a	0.0573	0.5919	0.5919
Echinococcus granulosus	L lactate dehydrogenase	0.035	0.2155	0.2155
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0226	0.0052	0.0052
Schistosoma mansoni	malate dehydrogenase	0.0573	0.5919	0.5919
Loa Loa (eye worm)	hypothetical protein	0.0573	0.5919	0.5919
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0814	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0594	0.6275	1
Plasmodium vivax	lactate dehydrogenase	0.0573	0.5919	0.9432
Schistosoma mansoni	lipoxygenase	0.0421	0.3349	0.3349
Leishmania major	malate dehydrogenase, putative	0.0573	0.5919	0.9432
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0226	0.0052	0.0052
Echinococcus granulosus	dihydrofolate reductase	0.0814	1	1
Echinococcus multilocularis	lactate dehydrogenase protein	0.0573	0.5919	0.5919
Onchocerca volvulus		0.0226	0.0052	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Echinococcus multilocularis	L lactate dehydrogenase B chain	0.0573	0.5919	0.5919
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0594	0.6275	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0594	0.6275	1
Echinococcus multilocularis	lactate dehydrogenase a	0.0573	0.5919	0.5919
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0594	0.6275	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0223	0	0.5
Giardia lamblia	Malate dehydrogenase	0.0223	0	0.5
Plasmodium vivax	malate dehydrogenase, putative	0.0573	0.5919	0.9432
Echinococcus multilocularis	lactate dehydrogenase a	0.0573	0.5919	0.5919
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0814	1	1
Loa Loa (eye worm)	thymidylate synthase	0.0226	0.0052	0.0052
Schistosoma mansoni	dihydrofolate reductase	0.0814	1	1
Brugia malayi	Dihydrofolate reductase	0.0814	1	1
Entamoeba histolytica	malate dehydrogenase, putative	0.0573	0.5919	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0226	0.0052	0.0052
Echinococcus granulosus	thymidylate synthase	0.0226	0.0052	0.0052
Loa Loa (eye worm)	dihydrofolate reductase	0.0814	1	1
Echinococcus granulosus	lactate dehydrogenase a	0.0573	0.5919	0.5919
Echinococcus multilocularis	dihydrofolate reductase	0.0814	1	1
Echinococcus multilocularis	thymidylate synthase	0.0226	0.0052	0.0052
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0602	0.641	0.641
Schistosoma mansoni	L-lactate dehydrogenase	0.0573	0.5919	0.5919
Schistosoma mansoni	lipoxygenase	0.0602	0.641	0.641
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0223	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.9 nM	Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells	ChEMBL.	19109019

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: CHEMBL473431

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 975170