TDR Targets

Basic information

Technical information

TDR Targets ID: 1539898
Name: dimethyl 2,6-di(phenyl)pyrimidine-4,5-dicarbo xylate
MW: 348.352 | Formula: C20H16N2O4
H donors: 0 H acceptors: 4 LogP: 3.57 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1c(nc(nc1c1ccccc1)c1ccccc1)C(=O)OC
InChi: 1S/C20H16N2O4/c1-25-19(23)15-16(13-9-5-3-6-10-13)21-18(14-11-7-4-8-12-14)22-17(15)20(24)26-2/h3-12H,1-2H3
InChiKey: RRUTUEZYVCCELA-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

2,6-di(phenyl)pyrimidine-4,5-dicarboxylic acid dimethyl ester
MLS001143357
SMR000473192
dimethyl 2,6-diphenylpyrimidine-4,5-dicarboxylate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	regulator of G protein signaling 7	0.001	0.0094	0.0583
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0306	1	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0199	0.6433	1
Onchocerca volvulus		0.001	0.0094	0.0146
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1616	0.2512
Mycobacterium ulcerans	hypothetical protein	0.0306	1	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0071	0.2144	0.3334
Schistosoma mansoni	regulator of G protein signaling	0.001	0.0094	0.0439
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0867	0.4043
Loa Loa (eye worm)	DIX domain-containing protein	0.001	0.0094	0.0146
Echinococcus granulosus	ornithine aminotransferase	0.0043	0.1221	0.7555
Echinococcus granulosus	regulator of G protein signaling 7	0.001	0.0094	0.0583
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1616	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0867	0.1348
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0094	0.0146
Schistosoma mansoni	dep domain containing protein	0.001	0.0094	0.0439
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0306	1	1
Schistosoma mansoni	z-protein (S1r protein)	0.001	0.0094	0.0439
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.001	0.0094	0.0146
Loa Loa (eye worm)	hypothetical protein	0.001	0.0094	0.0146
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0867	0.5364
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0867	0.1348
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.001	0.0094	0.0439
Brugia malayi	regulator of G-protein signaling egl-10	0.001	0.0094	0.0146
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0104	0.3245	0.5045
Schistosoma mansoni	hypothetical protein	0.0071	0.2144	1
Plasmodium vivax	ornithine aminotransferase, putative	0.0043	0.1221	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0094	0.0146
Brugia malayi	hypothetical protein	0.001	0.0094	0.0146
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1616	0.2512
Brugia malayi	N-terminal motif family protein	0.0199	0.6433	1
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0043	0.1221	0.1898
Mycobacterium tuberculosis	Probable aminotransferase	0.0306	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.2144	0.3334
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.001	0.0094	0.0146
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0867	0.5364
Echinococcus multilocularis	ornithine aminotransferase	0.0043	0.1221	0.7555
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0867	0.1348
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1616	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0867	0.4043
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.001	0.0094	0.0146
Echinococcus granulosus	Pleckstrin G protein interacting region	0.001	0.0094	0.0583
Schistosoma mansoni	hypothetical protein	0.0033	0.0867	0.4043
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1616	0.7537
Plasmodium falciparum	ornithine aminotransferase	0.0043	0.1221	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.001	0.0094	0.0583
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.3245	0.5045
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0043	0.1221	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0867	0.5364
Trypanosoma cruzi	guanine nucleotide releasing protein, putative	0.0007	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Echinococcus granulosus	Aminotransferase class III	0.0043	0.1221	0.7555
Trypanosoma cruzi	hypothetical protein	0.0007	0	0.5
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.001	0.0094	0.0146
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.3245	0.5045
Echinococcus multilocularis	segment polarity protein dishevelled	0.001	0.0094	0.0583
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.3245	0.5045
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Echinococcus multilocularis	Aminotransferase class III	0.0043	0.1221	0.7555
Echinococcus multilocularis	ornithine aminotransferase	0.0043	0.1221	0.7555
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Entamoeba histolytica	hypothetical protein	0.0007	0	0.5
Brugia malayi	DIX domain containing protein	0.001	0.0094	0.0146
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1616	1
Echinococcus granulosus	segment polarity protein dishevelled	0.001	0.0094	0.0583
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0867	0.5364
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0043	0.1221	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1616	0.7537
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0867	0.4043
Loa Loa (eye worm)	hypothetical protein	0.0199	0.6433	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0867	0.1348
Brugia malayi	hypothetical protein	0.001	0.0094	0.0146
Echinococcus granulosus	segment polarity protein dishevelled	0.001	0.0094	0.0583
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1616	0.7537
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0043	0.1221	0.5694
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0306	1	1
Schistosoma mansoni	dishevelled	0.001	0.0094	0.0439
Schistosoma mansoni	dishevelled	0.001	0.0094	0.0439
Echinococcus multilocularis	regulator of G protein signaling 7	0.001	0.0094	0.0583
Trypanosoma cruzi	hypothetical protein	0.0007	0	0.5
Echinococcus multilocularis	segment polarity protein dishevelled	0.001	0.0094	0.0583
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.001	0.0094	0.0583
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0867	0.5364
Echinococcus granulosus	GPCR family 2	0.0033	0.0867	0.5364
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1616	1
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0043	0.1221	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50	> 4.17 uM	DNDI: Cytotoxicity against human MRC-5 lung fibroblast cells.	ChEMBL.	No reference
IC50 (functional)	= 4.78 uM	DNDI	DNDI.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Trypanosoma brucei gambiense

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: CHEMBL1905744

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1539898