TDR Targets

Basic information

Technical information

TDR Targets ID: 833282
Name: ethyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxo pyrido[3,2-e]pyrimidin-1-yl]acetate
MW: 353.372 | Formula: C19H19N3O4
H donors: 0 H acceptors: 4 LogP: 2.22 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)Cn1c(=O)n(Cc2ccc(cc2)C)c(=O)c2c1nccc2
InChi: 1S/C19H19N3O4/c1-3-26-16(23)12-21-17-15(5-4-10-20-17)18(24)22(19(21)25)11-14-8-6-13(2)7-9-14/h4-10H,3,11-12H2,1-2H3
InChiKey: RCTNJRXWDWDQMX-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

ethyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-pyrido[3,2-e]pyrimidin-1-yl]acetate
2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1-pyrido[3,2-e]pyrimidinyl]acetic acid ethyl ester
2-[2,4-diketo-3-(4-methylbenzyl)pyrido[3,2-e]pyrimidin-1-yl]acetic acid ethyl ester
ethyl 2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-pyrido[3,2-e]pyrimidin-1-yl]ethanoate
ChemDiv2_007245
IDI1_005960

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No 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
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	carbonic anhydrase II	0.0146	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.0054	0.3258	0.3258
Loa Loa (eye worm)	carbonic anhydrase 3	0.0146	1	1
Leishmania major	carbonic anhydrase-like protein	0.0146	1	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0146	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0134	0.9115	0.8817
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0146	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0	0.5
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0134	0.9115	0.9115
Schistosoma mansoni	hypothetical protein	0.0054	0.3258	0.3258
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0054	0.3258	0.3258
Loa Loa (eye worm)	cathepsin B	0.0044	0.2523	0.2523
Schistosoma mansoni	carbonic anhydrase-related	0.0054	0.3258	0.3258
Toxoplasma gondii	hypothetical protein	0.0054	0.3258	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0134	0.9115	0.9115
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0054	0.3258	0.3258
Loa Loa (eye worm)	hypothetical protein	0.0054	0.3258	0.3258
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0044	0.2523	0.5
Loa Loa (eye worm)	hypothetical protein	0.0134	0.9115	0.9115
Loa Loa (eye worm)	hypothetical protein	0.0054	0.3258	0.3258
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.3258	0.3258
Echinococcus multilocularis	carbonic anhydrase II	0.0146	1	1
Echinococcus multilocularis	cathepsin b	0.0134	0.9115	0.9115
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0134	0.9115	0.9115
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0146	1	1
Echinococcus granulosus	carbonic anhydrase	0.0054	0.3258	0.3258
Echinococcus granulosus	carbonic anhydrase	0.0054	0.3258	0.3258
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0146	1	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0054	0.3258	0.3258
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0054	0.3258	0.3258
Echinococcus granulosus	cathepsin b	0.0134	0.9115	0.9115
Onchocerca volvulus	Bile acid receptor homolog	0.001	0	0.5
Echinococcus multilocularis	carbonic anhydrase	0.0054	0.3258	0.3258
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0054	0.3258	0.3258
Plasmodium falciparum	carbonic anhydrase	0.0054	0.3258	0.5
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0146	1	1
Giardia lamblia	Cathepsin B precursor	0.0044	0.2523	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0054	0.3258	0.3258
Echinococcus multilocularis	carbonic anhydrase	0.0054	0.3258	0.3258
Echinococcus granulosus	carbonic anhydrase	0.0054	0.3258	0.3258
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0	0.5
Onchocerca volvulus		0.001	0	0.5
Echinococcus multilocularis	cathepsin b	0.0134	0.9115	0.9115
Echinococcus granulosus	cathepsin b	0.0134	0.9115	0.9115
Schistosoma mansoni	carbonic anhydrase	0.0054	0.3258	0.3258
Giardia lamblia	Cathepsin B precursor	0.0044	0.2523	0.5
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0054	0.3258	0.3258
Trypanosoma brucei	carbonic anhydrase-like protein	0.0146	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0044	0.2523	0.2523
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0134	0.9115	0.9115
Giardia lamblia	Cathepsin B precursor	0.0044	0.2523	0.5
Echinococcus multilocularis	carbonic anhydrase	0.0054	0.3258	0.3258
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0134	0.9115	0.9115

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5012 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1721000
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 833282