TDR Targets

Basic information

Technical information

TDR Targets ID: 1542068
Name: 3-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]pyraz ine-2-carboxylic acid
MW: 359.376 | Formula: C18H21N3O5
H donors: 2 H acceptors: 5 LogP: 1.88 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cc(CCNC(=O)c2nccnc2C(=O)O)ccc1OCC
InChi: 1S/C18H21N3O5/c1-3-25-13-6-5-12(11-14(13)26-4-2)7-8-21-17(22)15-16(18(23)24)20-10-9-19-15/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,24)
InChiKey: DWPLOEYOUVMXFN-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

3-[[2-(3,4-diethoxyphenyl)ethylamino]-oxomethyl]-2-pyrazinecarboxylic acid
3-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrazinoic acid
A3722/0157732

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0418	0.0418
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0418	0.1556
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0418	0.1556
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0245	0.0912
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0418	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0418	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0418	0.0418
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0418	0.1556
Schistosoma mansoni	hypothetical protein	0.0037	0.2686	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.2686	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0418	0.1556
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0418	0.0418
Loa Loa (eye worm)	Smad1	0.0008	0.0245	0.0245
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0418	0.1556
Echinococcus granulosus	smad	0.0008	0.0245	0.0912
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0418	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0418	0.0418
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0418	0.1556
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0418	0.1556
Entamoeba histolytica	hypothetical protein	0.0037	0.2686	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0418	0.1556
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0.0418	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0418	0.0418
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0418	0.1556
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0418	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0418	0.0418
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0418	0.1556
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0418	0.0418
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0418	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0418	0.0418
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0418	0.1556
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0418	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0418	0.0418
Brugia malayi	MH2 domain containing protein	0.0008	0.0245	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0418	0.0418
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0245	0.0912
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0245	0.0912
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0418	0.0418
Schistosoma mansoni	Smad4	0.0008	0.0245	0.0912
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0418	0.1556
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0418	0.1556
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0418	0.1556
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0418	0.1556
Entamoeba histolytica	hypothetical protein	0.0037	0.2686	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0418	0.1556
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0418	0.0418
Brugia malayi	hypothetical protein	0.0037	0.2686	0.2686
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0418	0.1556
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0418	0.1556
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0418	0.0418
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0245	0.0912
Brugia malayi	Smad1	0.0008	0.0245	0.0245
Entamoeba histolytica	hypothetical protein	0.0037	0.2686	0.5
Brugia malayi	ecdysteroid receptor	0.0011	0.0418	0.0418
Schistosoma mansoni	coup transcription factor	0.0011	0.0418	0.1556
Brugia malayi	steroid hormone receptor	0.0011	0.0418	0.0418
Brugia malayi	nuclear hormone receptor	0.0011	0.0418	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0418	0.0418
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0418	0.0418
Brugia malayi	MH1 domain containing protein	0.0008	0.0245	0.0245
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0.0418	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0.0418	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0418	0.0418
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0418	0.1556
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0418	0.1556
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0418	0.0418
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0418	0.1556
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0418	0.1556
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	1	1
Echinococcus granulosus	Smad4	0.0008	0.0245	0.0912
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0245	0.0912
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0418	0.1556
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0418	0.1556
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0245	0.0912
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0418	0.1556
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0418	0.1556
Schistosoma mansoni	smad	0.0008	0.0245	0.0912
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0418	0.0418
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0245	0.0245
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0418	0.0418
Echinococcus multilocularis	smad	0.0008	0.0245	0.0912
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.2686	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0418	0.1556
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0418	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0418	0.0418
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0418	0.0418
Brugia malayi	MH2 domain containing protein	0.0008	0.0245	0.0245
Echinococcus multilocularis	Smad4	0.0008	0.0245	0.0912
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0418	0.0418
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0418	0.0418
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0418	0.0418
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0245	0.0912
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0418	0.1556
Brugia malayi	MH1 domain containing protein	0.0008	0.0245	0.0245
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0418	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0418	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0418	0.0418
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0245	0.0245
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.2686	1
Entamoeba histolytica	hypothetical protein	0.0037	0.2686	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0418	0.0418
Onchocerca volvulus		0.0011	0.0418	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0245	0.0912

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.8526 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)	29.081 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1735924

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1542068