TDR Targets

Basic information

Technical information

TDR Targets ID: 422643
Name: 1-[[3-[(2-fluorophenyl)methyl]-5-phenyltriazo lo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol
MW: 378.403 | Formula: C20H19FN6O
H donors: 2 H acceptors: 5 LogP: 3.15 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(CNc1nc(nc2c1nnn2Cc1ccccc1F)c1ccccc1)O
InChi: 1S/C20H19FN6O/c1-13(28)11-22-19-17-20(24-18(23-19)14-7-3-2-4-8-14)27(26-25-17)12-15-9-5-6-10-16(15)21/h2-10,13,28H,11-12H2,1H3,(H,22,23,24)
InChiKey: QVYGGHDHIMDIHA-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

1-[[3-[(2-fluorophenyl)methyl]-5-phenyl-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol
1-[[3-[(2-fluorophenyl)methyl]-5-phenyl-7-triazolo[4,5-d]pyrimidinyl]amino]-2-propanol
1-[[3-[(2-fluorophenyl)methyl]-5-phenyl-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol
1-[[3-(2-fluorobenzyl)-5-phenyl-triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol
1-[[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-e]pyrimidin-7-yl]amino]propan-2-ol
1-[[3-[(2-fluorophenyl)methyl]-5-phenyl-triazolo[4,5-e]pyrimidin-7-yl]amino]propan-2-ol
1-[[3-[(2-fluorophenyl)methyl]-5-phenyl-7-triazolo[4,5-e]pyrimidinyl]amino]propan-2-ol
1-[[3-(2-fluorobenzyl)-5-phenyl-triazolo[4,5-e]pyrimidin-7-yl]amino]propan-2-ol
1-[[3-[(2-fluorophenyl)methyl]-5-phenyl-[1,2,3]triazolo[4,5-e]pyrimidin-7-yl]amino]propan-2-ol

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bos taurus	Adenosine A1 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
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	318 aa	22.3 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	296 aa	22.6 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	312 aa	24.0 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	306 aa	26.1 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	311 aa	21.9 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	277 aa	23.8 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	331 aa	25.7 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	301 aa	25.6 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.3 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	326 aa	20.2 %
Schistosoma mansoni	opsin-like receptor	Adenosine A1 receptor	326 aa	312 aa	22.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	311 aa	21.9 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	304 aa	25.3 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	314 aa	21.7 %
Schistosoma mansoni	opsin-like receptor	Adenosine A1 receptor	326 aa	315 aa	23.8 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	307 aa	21.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	beta tubulin	0.0152	1	1
Leishmania major	beta tubulin	0.0152	1	1
Trypanosoma brucei	alpha tubulin	0.0059	0.2504	0.2166
Trypanosoma brucei	tubulin gamma chain	0.0059	0.2504	0.2166
Echinococcus granulosus	Tubulin beta 2C chain	0.0152	1	1
Trypanosoma brucei	epsilon tubulin	0.0059	0.2504	0.2166
Echinococcus granulosus	peroxisome assembly protein 26	0.0059	0.2504	0.2504
Leishmania major	beta tubulin	0.0152	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0059	0.2504	0.2504
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0152	1	1
Brugia malayi	beta-tubulin, identical	0.0152	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0059	0.2504	0.2504
Trypanosoma brucei	beta tubulin	0.0152	1	1
Schistosoma mansoni	tubulin subunit beta	0.0152	1	1
Schistosoma mansoni	tubulin subunit epsilon	0.0059	0.2504	0.2504
Trypanosoma brucei	alpha tubulin	0.0059	0.2504	0.2166
Schistosoma mansoni	tubulin subunit beta	0.0152	1	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0059	0.2504	0.2504
Schistosoma mansoni	tubulin subunit gamma	0.0059	0.2504	0.2504
Loa Loa (eye worm)	tubulin alpha chain	0.0059	0.2504	0.2504
Brugia malayi	Tubulin beta chain	0.0033	0.0431	0.0431
Echinococcus multilocularis	Tubulin beta 2C chain	0.0152	1	1
Schistosoma mansoni	alpha tubulin	0.0059	0.2504	0.2504
Plasmodium vivax	tubulin beta chain, putative	0.0152	1	1
Leishmania major	beta tubulin	0.0152	1	1
Leishmania major	beta tubulin	0.0152	1	1
Schistosoma mansoni	alpha tubulin	0.0059	0.2504	0.2504
Schistosoma mansoni	tubulin subunit alpha	0.0059	0.2504	0.2504
Echinococcus multilocularis	Tubulin beta 2C chain	0.0152	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0059	0.2504	0.2504
Trichomonas vaginalis	tubulin beta chain, putative	0.0059	0.2504	0.2166
Leishmania major	beta tubulin	0.0152	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0152	1	1
Giardia lamblia	Beta tubulin	0.0152	1	1
Schistosoma mansoni	tubulin subunit beta	0.0152	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0152	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0152	1	1
Echinococcus granulosus	beta tubulin	0.0152	1	1
Leishmania major	beta tubulin	0.0152	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0059	0.2504	0.2504
Echinococcus granulosus	alpha tubulin	0.0059	0.2504	0.2504
Leishmania major	beta tubulin	0.0152	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0059	0.2504	0.2504
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0059	0.2504	0.2166
Trypanosoma brucei	alpha tubulin	0.0059	0.2504	0.2166
Schistosoma mansoni	tubulin subunit beta	0.0152	1	1
Plasmodium falciparum	tubulin beta chain	0.0152	1	1
Leishmania major	beta tubulin	0.0152	1	1
Trypanosoma brucei	epsilon tubulin	0.0059	0.2504	0.2166
Trypanosoma brucei	beta tubulin	0.0152	1	1
Entamoeba histolytica	tubulin family protein	0.0152	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.0059	0.2504	0.2504
Echinococcus multilocularis	tubulin alpha	0.0059	0.2504	0.2504
Echinococcus multilocularis	tubulin alpha chain	0.0059	0.2504	0.2504
Trypanosoma brucei	beta tubulin	0.0152	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0152	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0059	0.2504	0.2504
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0059	0.2504	0.2166
Trichomonas vaginalis	tubulin beta chain, putative	0.0059	0.2504	0.2166
Echinococcus granulosus	tubulin epsilon chain	0.0059	0.2504	0.2504
Echinococcus multilocularis	tubulin epsilon chain	0.0059	0.2504	0.2504
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0059	0.2504	0.2166
Leishmania major	beta tubulin	0.0152	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0431	0.0431
Echinococcus granulosus	beta tubulin	0.0152	1	1
Leishmania major	beta tubulin	0.0152	1	1
Echinococcus granulosus	tubulin alpha chain	0.0059	0.2504	0.2504
Leishmania major	beta tubulin	0.0152	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0152	1	1
Brugia malayi	alpha-tubulin	0.0059	0.2504	0.2504
Echinococcus granulosus	tubulin alpha chain	0.0059	0.2504	0.2504
Toxoplasma gondii	beta tubulin	0.0152	1	1
Trypanosoma brucei	beta tubulin	0.0059	0.2504	0.2166
Loa Loa (eye worm)	alpha-tubulin	0.0059	0.2504	0.2504
Leishmania major	beta tubulin	0.0152	1	1
Brugia malayi	tubulin alpha chain - mouse	0.0059	0.2504	0.2504
Brugia malayi	tubulin alpha-2 chain	0.0059	0.2504	0.2504
Echinococcus multilocularis	tubulin alpha chain	0.0059	0.2504	0.2504
Echinococcus multilocularis	beta tubulin	0.0152	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0059	0.2504	0.2504
Trypanosoma brucei	beta tubulin	0.0152	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0059	0.2504	0.2504
Echinococcus granulosus	tubulin alpha	0.0059	0.2504	0.2504
Schistosoma mansoni	tubulin subunit alpha	0.0059	0.2504	0.2504
Giardia lamblia	Beta tubulin	0.0152	1	1
Echinococcus granulosus	tubulin gamma 1 chain	0.0059	0.2504	0.2504
Echinococcus multilocularis	Tubulin beta 2C chain	0.0152	1	1
Leishmania major	beta tubulin	0.0152	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0059	0.2504	0.2504
Trichomonas vaginalis	tubulin beta chain, putative	0.0152	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0059	0.2504	0.2504
Trichomonas vaginalis	tubulin beta chain, putative	0.0059	0.2504	0.2166
Trichomonas vaginalis	tubulin beta chain, putative	0.0059	0.2504	0.2166
Trichomonas vaginalis	tubulin beta chain, putative	0.0059	0.2504	0.2166
Leishmania major	beta tubulin	0.0152	1	1
Entamoeba histolytica	tubulin family protein	0.0152	1	1
Echinococcus granulosus	tubulin subunit beta	0.0152	1	1
Echinococcus multilocularis	hypothetical protein	0.0059	0.2504	0.2504
Echinococcus multilocularis	tubulin alpha 3 chain	0.0059	0.2504	0.2504
Leishmania major	beta tubulin	0.0152	1	1
Leishmania major	beta tubulin	0.0152	1	1
Leishmania major	beta tubulin	0.0152	1	1
Echinococcus granulosus	tubulin alpha chain	0.0059	0.2504	0.2504
Brugia malayi	Tubulin alpha chain	0.0059	0.2504	0.2504
Echinococcus granulosus	Tubulin alpha 1 chain	0.0059	0.2504	0.2504
Echinococcus granulosus	Tubulin beta 2C chain	0.0152	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0152	1	1
Trypanosoma cruzi	beta tubulin, putative	0.0152	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0059	0.2504	0.2504
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0059	0.2504	0.2504
Loa Loa (eye worm)	beta-tubulin	0.0152	1	1
Echinococcus granulosus	tubulin alpha chain	0.0059	0.2504	0.2504
Echinococcus granulosus	tubulin subunit TubB	0.0059	0.2504	0.2504
Trichomonas vaginalis	tubulin alpha chain, putative	0.0152	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0059	0.2504	0.2504
Brugia malayi	Tubulin alpha-2 chain	0.0059	0.2504	0.2504
Echinococcus granulosus	Tubulin alpha 1 chain	0.0059	0.2504	0.2504
Echinococcus granulosus	Tubulin beta 2C chain	0.0152	1	1
Leishmania major	beta tubulin	0.0152	1	1
Onchocerca volvulus		0.0033	0.0431	0.5
Trichomonas vaginalis	tubulin, putative	0.0152	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0152	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0033	0.0431	0.0431
Trichomonas vaginalis	tubulin gamma chain, putative	0.0152	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0059	0.2504	0.2504
Loa Loa (eye worm)	BEN-1 protein	0.0152	1	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0059	0.2504	0.2504
Loa Loa (eye worm)	tubulin beta-1 chain	0.0152	1	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2504	0.2504
Schistosoma mansoni	alpha tubulin	0.0059	0.2504	0.2504
Toxoplasma gondii	beta-1 tubulin, putative	0.0152	1	1
Giardia lamblia	Beta tubulin	0.0152	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0059	0.2504	0.2166
Echinococcus granulosus	tubulin alpha 3 chain	0.0059	0.2504	0.2504
Echinococcus multilocularis	Tubulin beta 2C chain	0.0152	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0059	0.2504	0.2504
Loa Loa (eye worm)	tubulin beta chain	0.0152	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0152	1	1
Trypanosoma brucei	epsilon tubulin	0.0059	0.2504	0.2166
Echinococcus granulosus	Tubulin beta 2C chain	0.0152	1	1
Toxoplasma gondii	beta-tubulin, putative	0.0152	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0059	0.2504	0.2504
Trichomonas vaginalis	tubulin gamma chain, putative	0.0059	0.2504	0.2166
Schistosoma mansoni	tubulin subunit beta	0.0152	1	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0033	0.0431	0.0431
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0152	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0059	0.2504	0.2504
Brugia malayi	Tubulin gamma chain	0.0059	0.2504	0.2504
Trichomonas vaginalis	tubulin gamma chain, putative	0.0059	0.2504	0.2166
Echinococcus multilocularis	tubulin subunit beta	0.0152	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0033	0.0431	0.0431
Schistosoma mansoni	tubulin subunit beta	0.0152	1	1
Echinococcus multilocularis	tubulin gamma 1 chain	0.0059	0.2504	0.2504
Schistosoma mansoni	hypothetical protein	0.006	0.2611	0.2611
Echinococcus multilocularis	Tubulin beta 2C chain	0.0152	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0059	0.2504	0.2166
Echinococcus granulosus	tubulin alpha 3 chain	0.0059	0.2504	0.2504
Trypanosoma brucei	alpha tubulin	0.0059	0.2504	0.2166
Echinococcus granulosus	tubulin alpha chain	0.0059	0.2504	0.2504

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	< 50 %	Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells at 1 uM	ChEMBL.	17028066
Inhibition (binding)	< 50 %	Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells at 1 uM	ChEMBL.	17028066
Inhibition (binding)	< 50 %	Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells at 1 uM	ChEMBL.	17028066
Inhibition (binding)	< 50 %	Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells at 1 uM	ChEMBL.	17028066
Ki (binding)	= 2.3188	Binding affinity to bovine adenosine A1 receptor	ChEMBL.	17418915
Ki (binding)	= 4.8 nM	Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor	ChEMBL.	17028066
Ki (binding)	= 4.8 nM	Displacement of [3H]DPCPX from bovine cerbral cortex adenosine A1 receptor	ChEMBL.	17028066

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: CHEMBL375066
PubChem: 16111769

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 422643