TDR Targets

Basic information

Technical information

TDR Targets ID: 1361224
Name: ethyl 2-(3-cyano-4-methylsulfanyl-2-oxo-6-phe nylpyridin-1-yl)acetate
MW: 328.386 | Formula: C17H16N2O3S
H donors: 0 H acceptors: 3 LogP: 2.47 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)Cn1c(cc(c(c1=O)C#N)SC)c1ccccc1
InChi: 1S/C17H16N2O3S/c1-3-22-16(20)11-19-14(12-7-5-4-6-8-12)9-15(23-2)13(10-18)17(19)21/h4-9H,3,11H2,1-2H3
InChiKey: GYIHEQMZGFTYRU-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-cyano-4-methylsulfanyl-2-oxo-6-phenyl-1-pyridyl)acetate
2-[3-cyano-4-(methylthio)-2-oxo-6-phenyl-1-pyridyl]acetic acid ethyl ester
2-[3-cyano-2-keto-4-(methylthio)-6-phenyl-1-pyridyl]acetic acid ethyl ester
ethyl 2-(3-cyano-4-methylsulfanyl-2-oxo-6-phenyl-pyridin-1-yl)ethanoate
4L-537S
Oprea1_621155
ZINC01388921

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references
Homo sapiens	Rap guanine nucleotide exchange factor (GEF) 4	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	N-terminal motif family protein	Get druggable targets OG5_131726	All targets in OG5_131726
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	Get druggable targets OG5_131726	All targets in OG5_131726
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131726	All targets in OG5_131726
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1575	0.18
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0011	0.0111	0.0478
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Plasmodium vivax	SET domain protein, putative	0.0036	0.102	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0011	0.0111	0.0126
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0011	0.0111	0.0448
Schistosoma mansoni	hypothetical protein	0.0019	0.0409	0.1658
Loa Loa (eye worm)	hypothetical protein	0.0046	0.139	0.1588
Echinococcus granulosus	segment polarity protein dishevelled	0.0011	0.0111	0.0478
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0057	0.176	0.7602
Brugia malayi	regulator of G-protein signaling egl-10	0.0011	0.0111	0.0126
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0409	0.0468
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1888	0.2157
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0703	0.3037
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0111	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0085	0.2793	0.3191
Schistosoma mansoni	dishevelled	0.0011	0.0111	0.0448
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0389	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0409	0.1769
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0465	0.1882
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.1284	0.5546
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.8753	1
Brugia malayi	Bromodomain containing protein	0.0046	0.1387	0.1584
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.2315	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.176	0.2011
Echinococcus multilocularis	segment polarity protein dishevelled	0.0011	0.0111	0.0478
Brugia malayi	hypothetical protein	0.0011	0.0111	0.0126
Echinococcus multilocularis	zinc finger protein	0.0024	0.0574	0.2481
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0057	0.176	0.7124
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0021	0.0465	0.2009
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0703	0.3037
Schistosoma mansoni	bromodomain containing protein	0.0076	0.247	1
Schistosoma mansoni	z-protein (S1r protein)	0.0011	0.0111	0.0448
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0492	0.0562
Leishmania major	hypothetical protein, conserved	0.0018	0.0389	0.5
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.062	0.0709
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1888	0.2157
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1203	0.1375
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Onchocerca volvulus		0.0036	0.102	0.102
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Brugia malayi	Pre-SET motif family protein	0.0036	0.102	0.1165
Schistosoma mansoni	hypothetical protein	0.0019	0.0409	0.1658
Echinococcus granulosus	regulator of G protein signaling 7	0.0011	0.0111	0.0478
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0409	0.0468
Brugia malayi	PHD-finger family protein	0.003	0.0806	0.0921
Brugia malayi	hypothetical protein	0.0011	0.0111	0.0126
Onchocerca volvulus		0.0011	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0111	0.0126
Echinococcus granulosus	GPCR family 2	0.0019	0.0409	0.1769
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1492	0.1705
Trichomonas vaginalis	set domain proteins, putative	0.0286	1	1
Brugia malayi	N-terminal motif family protein	0.0218	0.7556	0.8633
Schistosoma mansoni	hypothetical protein	0.0019	0.0409	0.1658
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0011	0.0111	0.0478
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0409	0.1769
Echinococcus multilocularis	regulator of G protein signaling 7	0.0011	0.0111	0.0478
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0389	1
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0011	0.0111	0.0126
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0409	0.1769
Loa Loa (eye worm)	DIX domain-containing protein	0.0011	0.0111	0.0126
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0021	0.0465	0.2009
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1888	0.2157
Schistosoma mansoni	zinc finger protein	0.0018	0.0389	0.1574
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0465	0.1882
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0409	0.0468
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0057	0.176	0.7602
Schistosoma mansoni	zinc finger protein	0.0024	0.0574	0.2325
Entamoeba histolytica	hypothetical protein	0.0008	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0218	0.7556	0.8633
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0972	0.4201
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.1284	0.5546
Schistosoma mansoni	hypothetical protein	0.0018	0.0389	0.1574
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0703	0.2846
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0409	0.1769
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	0.7556	0.7556
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.102	0.413
Schistosoma mansoni	hypothetical protein	0.0041	0.1203	0.4872
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0011	0.0111	0.0111
Brugia malayi	Pre-SET motif family protein	0.0251	0.8753	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1888	0.2157
Schistosoma mansoni	dep domain containing protein	0.0011	0.0111	0.0448
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0011	0.0111	0.0126
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.102	0.4407
Echinococcus granulosus	zinc finger protein	0.0024	0.0574	0.2481
Schistosoma mansoni	regulator of G protein signaling	0.0011	0.0111	0.0448
Echinococcus granulosus	regulator of G protein signaling 7	0.0011	0.0111	0.0478
Schistosoma mansoni	dishevelled	0.0011	0.0111	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1203	0.1375
Brugia malayi	Bromodomain containing protein	0.0091	0.2978	0.3403
Echinococcus multilocularis	regulator of G protein signaling 7	0.0011	0.0111	0.0478
Schistosoma mansoni	hypothetical protein	0.0019	0.0409	0.1658
Schistosoma mansoni	hypothetical protein	0.0025	0.062	0.2511
Brugia malayi	DIX domain containing protein	0.0011	0.0111	0.0126
Trypanosoma brucei	ISWI complex protein	0.0018	0.0389	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0409	0.0468
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.102	0.413
Echinococcus multilocularis	segment polarity protein dishevelled	0.0011	0.0111	0.0478
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.102	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0409	0.1769
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus granulosus	segment polarity protein dishevelled	0.0011	0.0111	0.0478
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.2315	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0111	0.0126
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0057	0.176	0.7124

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.5849 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 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)	17.7828 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 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: CHEMBL1473946

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 1361224