TDR Targets

Basic information

Technical information

TDR Targets ID: 28050
Name: 1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2- [methyl(2-pyridin-2-ylethyl)amino]ethyl]-5-(4 -methylsulfanylphenyl)pyrimidine-2,4-dione
MW: 536.636 | Formula: C29H30F2N4O2S
H donors: 0 H acceptors: 3 LogP: 4.57 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CSc1ccc(cc1)c1c(=O)n(CCN(CCc2ccccn2)C)c(=O)n(c1C)Cc1c(F)cccc1F
InChi: 1S/C29H30F2N4O2S/c1-20-27(21-10-12-23(38-3)13-11-21)28(36)34(18-17-33(2)16-14-22-7-4-5-15-32-22)29(37)35(20)19-24-25(30)8-6-9-26(24)31/h4-13,15H,14,16-19H2,1-3H3
InChiKey: HRBWNWYAQSUCLJ-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-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl-[2-(2-pyridyl)ethyl]amino]ethyl]-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione
1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl-[2-(2-pyridyl)ethyl]amino]ethyl]-5-[4-(methylthio)phenyl]pyrimidine-2,4-dione
1-(2,6-difluorobenzyl)-6-methyl-3-[2-[methyl-[2-(2-pyridyl)ethyl]amino]ethyl]-5-[4-(methylthio)phenyl]pyrimidine-2,4-quinone
1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-(methyl-(2-pyridin-2-ylethyl)amino)ethyl]-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	gonadotropin-releasing hormone receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GnHR receptor homolog	Get druggable targets OG5_131719	All targets in OG5_131719

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0162	0.2601	1
Brugia malayi	Tubulin beta-1 chain	0.0024	0.0025	0.0025
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Brugia malayi	proteasome subunit beta type 2	0.0072	0.0922	0.0922
Loa Loa (eye worm)	BEN-1 protein	0.0024	0.0025	0.0095
Echinococcus multilocularis	Tubulin beta 2C chain	0.0024	0.0025	0.0095
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0024	0.0025	0.0095
Echinococcus multilocularis	Tubulin beta 2C chain	0.0024	0.0025	0.0095
Trichomonas vaginalis	tubulin alpha chain, putative	0.0024	0.0025	0.0095
Plasmodium vivax	tubulin beta chain, putative	0.0024	0.0025	0.0095
Trypanosoma brucei	beta tubulin	0.0024	0.0025	0.0095
Echinococcus granulosus	Tubulin beta 2C chain	0.0024	0.0025	0.0095
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.0072	0.0922	0.3546
Echinococcus multilocularis	beta tubulin	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Schistosoma mansoni	tubulin subunit beta	0.0024	0.0025	0.0095
Echinococcus multilocularis	beta tubulin	0.0024	0.0025	0.0095
Brugia malayi	beta-tubulin, identical	0.0024	0.0025	0.0025
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0072	0.0922	0.3546
Schistosoma mansoni	tubulin subunit beta	0.0024	0.0025	0.0095
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0072	0.0922	0.3546
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Trichomonas vaginalis	tubulin gamma chain, putative	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Echinococcus multilocularis	tubulin subunit beta	0.0024	0.0025	0.0095
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.0023	0	0.5
Brugia malayi	Proteasome A-type and B-type family protein	0.0162	0.2601	0.2601
Echinococcus granulosus	tubulin subunit beta	0.0024	0.0025	0.0095
Giardia lamblia	Proteasome subunit beta type 2	0.0072	0.0922	0.3546
Echinococcus multilocularis	Tubulin beta 2C chain	0.0024	0.0025	0.0095
Entamoeba histolytica	tubulin family protein	0.0024	0.0025	0.0095
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0162	0.2601	1
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0162	0.2601	1
Trypanosoma cruzi	beta tubulin, putative	0.0024	0.0025	0.0095
Leishmania major	proteasome beta 2 subunit, putative	0.0072	0.0922	0.3546
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Echinococcus granulosus	beta tubulin	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Echinococcus granulosus	Tubulin beta 2C chain	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Schistosoma mansoni	tubulin subunit beta	0.0024	0.0025	0.0095
Echinococcus granulosus	Tubulin beta 2C chain	0.0024	0.0025	0.0095
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0072	0.0922	0.3546
Giardia lamblia	Beta tubulin	0.0024	0.0025	0.0095
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0024	0.0025	0.0095
Trichomonas vaginalis	tubulin, putative	0.0024	0.0025	0.0095
Giardia lamblia	Beta tubulin	0.0024	0.0025	0.0095
Trichomonas vaginalis	tubulin beta chain, putative	0.0024	0.0025	0.0095
Echinococcus granulosus	Tubulin beta 2C chain	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Toxoplasma gondii	beta-1 tubulin, putative	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0162	0.2601	1
Toxoplasma gondii	proteasome subunit beta type, putative	0.0162	0.2601	1
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0072	0.0922	0.3546
Toxoplasma gondii	beta-tubulin, putative	0.0024	0.0025	0.0095
Echinococcus multilocularis	Tubulin beta 2C chain	0.0024	0.0025	0.0095
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0162	0.2601	1
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0162	0.2601	1
Loa Loa (eye worm)	tubulin beta chain	0.0024	0.0025	0.0095
Loa Loa (eye worm)	BEN-1 protein	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0024	0.0025	0.0095
Trypanosoma brucei	beta tubulin	0.0024	0.0025	0.0095
Echinococcus multilocularis	tubulin beta 1 chain	0.0024	0.0025	0.0095
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0072	0.0922	0.3546
Giardia lamblia	Beta tubulin	0.0024	0.0025	0.0095
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.0072	0.0922	0.3546
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0162	0.2601	1
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0162	0.2601	1
Mycobacterium ulcerans	proteasome PrcB	0.0162	0.2601	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0024	0.0025	0.0095
Schistosoma mansoni	tubulin subunit beta	0.0024	0.0025	0.0095
Trypanosoma brucei	beta tubulin	0.0024	0.0025	0.0095
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0072	0.0922	0.3546
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0072	0.0922	0.3546
Plasmodium falciparum	proteasome subunit beta type-5	0.0162	0.2601	1
Echinococcus granulosus	beta tubulin	0.0024	0.0025	0.0095
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0072	0.0922	0.3546
Trypanosoma brucei	beta tubulin	0.0024	0.0025	0.0095
Plasmodium falciparum	tubulin beta chain	0.0024	0.0025	0.0095
Echinococcus granulosus	tubulin beta 4A class IVa	0.0024	0.0025	0.0095
Onchocerca volvulus	Notchless protein homolog	0.0023	0	0.5
Entamoeba histolytica	tubulin family protein	0.0024	0.0025	0.0095
Echinococcus granulosus	tubulin beta 1 chain	0.0024	0.0025	0.0095
Schistosoma mansoni	tubulin subunit beta	0.0024	0.0025	0.0095
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0162	0.2601	1
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0162	0.2601	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0024	0.0025	0.0095
Echinococcus granulosus	proteasome prosome macropain	0.0162	0.2601	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0162	0.2601	1
Schistosoma mansoni	tubulin subunit beta	0.0024	0.0025	0.0095
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Loa Loa (eye worm)	tubulin beta-4 chain	0.0024	0.0025	0.0095
Loa Loa (eye worm)	tubulin beta-2A chain	0.0024	0.0025	0.0095
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0072	0.0922	0.3546
Loa Loa (eye worm)	beta-tubulin	0.0024	0.0025	0.0095
Entamoeba histolytica	probable proteasome subunit beta type 2, putative	0.0072	0.0922	0.3546
Leishmania major	beta tubulin	0.0024	0.0025	0.0095
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0162	0.2601	1
Trypanosoma cruzi	20S proteasome subunit	0.0072	0.0922	0.3546
Toxoplasma gondii	beta tubulin	0.0024	0.0025	0.0095
Leishmania major	proteasome beta 5 subunit, putative	0.0162	0.2601	1
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0072	0.0922	0.3546

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 120 nM	Binding affinity evaluated by the ability to inhibit des-Gly10[125I-Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells	ChEMBL.	14971906
Ki (binding)	= 120 nM	Binding affinity evaluated by the ability to inhibit des-Gly10[125I-Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells	ChEMBL.	14971906

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: 11168634

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 28050