TDR Targets

Basic information

Technical information

TDR Targets ID: 1291518
Name: 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3, 2-e]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetami de
MW: 436.484 | Formula: C22H20N4O4S
H donors: 1 H acceptors: 4 LogP: 2.52 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2c1nccc2
InChi: 1S/C22H20N4O4S/c1-2-30-18-10-4-3-9-17(18)24-19(27)14-25-20-16(8-5-11-23-20)21(28)26(22(25)29)13-15-7-6-12-31-15/h3-12H,2,13-14H2,1H3,(H,24,27)
InChiKey: IGGGQEGSURSXLO-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-[2,4-dioxo-3-(2-thienylmethyl)pyrido[3,2-e]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide
2-[2,4-dioxo-3-(2-thienylmethyl)-1-pyrido[3,2-e]pyrimidinyl]-N-(2-ethoxyphenyl)acetamide
2-[2,4-diketo-3-(2-thienylmethyl)pyrido[3,2-e]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide
2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-e]pyrimidin-1-yl]-N-(2-ethoxyphenyl)ethanamide
C733-0764
NCGC00112561-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0037	0.0653	0.0954
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0588	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0588	0.0858
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0447	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0105	0.37	0.4271
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0588	0.5
Onchocerca volvulus		0.0036	0.0588	0.0588
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0588	0.0858
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0228	0.9253	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0368	0.0538
Schistosoma mansoni	hypothetical protein	0.0033	0.0447	0.0653
Loa Loa (eye worm)	nuclear hormone receptor	0.0103	0.3642	0.4205
Entamoeba histolytica	hypothetical protein	0.0037	0.0653	0.5
Mycobacterium ulcerans	lipase LipD	0.0036	0.0588	0.5
Onchocerca volvulus		0.0036	0.0588	0.0588
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0368	0.0538
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0588	0.0678
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0317	0.0544
Schistosoma mansoni	hypothetical protein	0.0152	0.5832	0.8511
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0653	0.0954
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0588	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0588	0.0858
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0447	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0588	0.0678
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.2151	0.2483
Leishmania major	hypothetical protein, conserved	0.0036	0.0588	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0447	0.0516
Onchocerca volvulus		0.0031	0.0368	0.0368
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0447	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0588	0.0678
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0588	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0368	0.0538
Brugia malayi	hypothetical protein	0.015	0.5729	0.6613
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0588	0.0678
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0175	0.6853	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0653	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0368	0.0425
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.4534	0.5234
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0115	0.4181	0.7169
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.3618	0.4177
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0368	0.0632
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0588	0.5
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0588	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0447	0.0767
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0447	0.0653
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.5832	1
Brugia malayi	Pre-SET motif family protein	0.0215	0.8662	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0588	0.5
Brugia malayi	beta-lactamase	0.0036	0.0588	0.0678
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0447	0.0653
Toxoplasma gondii	ABC1 family protein	0.0036	0.0588	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.2151	0.2483
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0447	0.0516
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.3618	0.4177
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0653	0.0954
Schistosoma mansoni	thyroid hormone receptor	0.0175	0.6853	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0115	0.4181	0.6102
Entamoeba histolytica	hypothetical protein	0.0037	0.0653	0.5
Onchocerca volvulus		0.0036	0.0588	0.0588
Loa Loa (eye worm)	hypothetical protein	0.015	0.5729	0.6613
Brugia malayi	hypothetical protein	0.0037	0.0653	0.0754
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0588	0.0678
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0588	0.1008
Brugia malayi	beta-lactamase family protein	0.0036	0.0588	0.0678
Schistosoma mansoni	hypothetical protein	0.0033	0.0447	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0588	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0447	0.0516
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.4534	0.5234
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0588	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0368	0.0538
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0588	0.5
Brugia malayi	Pre-SET motif family protein	0.0031	0.0368	0.0425
Schistosoma mansoni	hypothetical protein	0.0033	0.0447	0.0653
Entamoeba histolytica	hypothetical protein	0.0037	0.0653	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0115	0.4181	0.4827
Loa Loa (eye worm)	hypothetical protein	0.0103	0.3618	0.4177
Schistosoma mansoni	hypothetical protein	0.0033	0.0447	0.0653
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.5832	0.8511
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0653	0.112
Onchocerca volvulus		0.015	0.5729	0.5729
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.3618	0.4177
Schistosoma mansoni	hypothetical protein	0.007	0.2151	0.3138
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0588	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0588	0.0678
Schistosoma mansoni	thyroid hormone receptor	0.0175	0.6853	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0368	0.0538
Echinococcus granulosus	GPCR family 2	0.0033	0.0447	0.0767
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0368	0.0538
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0588	0.0678
Brugia malayi	beta-lactamase family protein	0.0036	0.0588	0.0678
Brugia malayi	MH2 domain containing protein	0.0123	0.4534	0.5234
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0588	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0215	0.8662	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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

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: CHEMBL1398348

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1291518