TDR Targets

Basic information

Technical information

TDR Targets ID: 422247
Name: 9-(2,6-difluorophenyl)-6-(2-fluorophenyl)-7H- purin-8-one
MW: 342.275 | Formula: C17H9F3N4O
H donors: 1 H acceptors: 3 LogP: 2.88 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccccc1c1ncnc2c1[nH]c(=O)n2c1c(F)cccc1F
InChi: 1S/C17H9F3N4O/c18-10-5-2-1-4-9(10)13-14-16(22-8-21-13)24(17(25)23-14)15-11(19)6-3-7-12(15)20/h1-8H,(H,23,25)
InChiKey: GATGTQHLAMCOEV-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	mitogen-activated protein kinase 13	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania braziliensis	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania donovani	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania infantum	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei gambiense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Brugia malayi	P38 map kinase family protein 2	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	Get druggable targets OG5_128610	All targets in OG5_128610
Schistosoma japonicum	ko:K04441 p38 MAP kinase, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 13	365 aa	366 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	P38 map kinase family protein 2	0.0152	0.7012	0.7012
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.7012	0.7012
Leishmania major	beta tubulin	0.0186	1	1
Schistosoma mansoni	tubulin subunit beta	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0186	1	1
Schistosoma mansoni	tubulin subunit beta	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Giardia lamblia	Beta tubulin	0.0186	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0186	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0186	1	1
Entamoeba histolytica	tubulin family protein	0.0186	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Schistosoma mansoni	tubulin subunit beta	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Toxoplasma gondii	beta tubulin	0.0186	1	1
Schistosoma mansoni	tubulin subunit beta	0.0186	1	1
Loa Loa (eye worm)	beta-tubulin	0.0186	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0186	1	1
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	0.7012	0.7012
Plasmodium vivax	tubulin beta chain, putative	0.0186	1	1
Plasmodium falciparum	tubulin beta chain	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.7012	0.7012
Loa Loa (eye worm)	tubulin beta chain	0.0186	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0186	1	1
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	0.7012	0.7012
Trichomonas vaginalis	tubulin, putative	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Trypanosoma brucei	beta tubulin	0.0186	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0186	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0186	1	1
Trypanosoma brucei	beta tubulin	0.0186	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0186	1	1
Entamoeba histolytica	tubulin family protein	0.0186	1	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	0.7012	0.7012
Trichomonas vaginalis	tubulin beta chain, putative	0.0186	1	1
Echinococcus granulosus	beta tubulin	0.0186	1	1
Echinococcus multilocularis	beta tubulin	0.0186	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0186	1	1
Trypanosoma cruzi	beta tubulin, putative	0.0186	1	1
Giardia lamblia	Beta tubulin	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Trypanosoma brucei	beta tubulin	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Schistosoma mansoni	tubulin subunit beta	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0186	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0186	1	1
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	0.7012	0.7012
Loa Loa (eye worm)	tubulin beta-1 chain	0.0186	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0186	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Giardia lamblia	Beta tubulin	0.0186	1	1
Echinococcus granulosus	beta tubulin	0.0186	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0186	1	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.7012	0.7012
Echinococcus multilocularis	Tubulin beta 2C chain	0.0186	1	1
Echinococcus multilocularis	beta tubulin	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.7012	0.7012
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	0.7012	0.7012
Toxoplasma gondii	beta-tubulin, putative	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0186	1	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.7012	0.7012
Echinococcus multilocularis	Tubulin beta 2C chain	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0186	1	1
Echinococcus granulosus	tubulin subunit beta	0.0186	1	1
Leishmania major	beta tubulin	0.0186	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0186	1	1
Trypanosoma brucei	beta tubulin	0.0186	1	1
Brugia malayi	beta-tubulin, identical	0.0186	1	1
Schistosoma mansoni	tubulin subunit beta	0.0186	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0186	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0186	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0186	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.7012	0.7012

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.8 uM	Inhibition of mitogen-activated protein kinase p38 at 100 uM ATP	ChEMBL.	17411025
IC50 (binding)	= 7.8 uM	Inhibition of mitogen-activated protein kinase p38 at 100 uM ATP	ChEMBL.	17411025

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

PubChem: 16221101

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 422247