TDR Targets

Basic information

Technical information

TDR Targets ID: 1424723
Name: methyl 5-cyano-6-methylsulfanyl-2-oxo-4-pheny l-3,4-dihydro-1H-pyridine-3-carboxylate
MW: 302.348 | Formula: C15H14N2O3S
H donors: 1 H acceptors: 3 LogP: 1.67 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1C(=O)NC(=C(C1c1ccccc1)C#N)SC
InChi: 1S/C15H14N2O3S/c1-20-15(19)12-11(9-6-4-3-5-7-9)10(8-16)14(21-2)17-13(12)18/h3-7,11-12H,1-2H3,(H,17,18)
InChiKey: ZIARVQKRSMDQFD-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

5-cyano-6-(methylthio)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylic acid methyl ester
5-cyano-2-keto-6-(methylthio)-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylic acid methyl ester
STOCK2S-63438
MLS000079549
SMR000040991

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	polymerase (DNA directed), beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Conserved hypothetical protein	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma brucei	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Trypanosoma brucei gambiense	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania braziliensis	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Trypanosoma congolense	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania infantum	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	Get druggable targets OG5_130965	All targets in OG5_130965
Leishmania mexicana	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Leishmania donovani	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Leishmania major	mitochondrial DNA polymerase beta	Get druggable targets OG5_130965	All targets in OG5_130965

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	polymerase (DNA directed), beta	335 aa	303 aa	32.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	mothers against decapentaplegic 5	0.0066	0.0598	0.1185
Echinococcus multilocularis	GPCR, family 2	0.0114	0.1093	0.2168
Loa Loa (eye worm)	hypothetical protein	0.0246	0.2466	0.2465
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0365	0.3701	1
Schistosoma mansoni	Smad4	0.0066	0.0598	0.1185
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0271	0.0269
Echinococcus multilocularis	Smad4	0.0066	0.0598	0.1185
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0229	0.0455
Echinococcus multilocularis	tar DNA binding protein	0.0316	0.319	0.6324
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0002	0.0005
Echinococcus granulosus	mothers against decapentaplegic 6	0.003	0.0218	0.0432
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.036	0.3649	0.3648
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0114	0.1093	0.2168
Schistosoma mansoni	dep domain containing protein	0.0009	0.0002	0.0005
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.018	0.1779	0.2957
Brugia malayi	isocitrate dehydrogenase	0.0031	0.0229	0.0227
Echinococcus granulosus	tar DNA binding protein	0.0316	0.319	0.6324
Brugia malayi	RNA binding protein	0.0316	0.319	0.3189
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0316	0.319	0.3189
Brugia malayi	MH2 domain containing protein	0.0066	0.0598	0.0596
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0443	0.0617
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0002	0.0005
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0002	0.0005
Echinococcus granulosus	Smad4	0.0066	0.0598	0.1185
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0173	0.1705	0.4249
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0021	0.0018
Brugia malayi	Calcitonin receptor-like protein seb-1	0.036	0.3649	0.3648
Brugia malayi	MH1 domain containing protein	0.0037	0.0291	0.0288
Loa Loa (eye worm)	MH2 domain-containing protein	0.0971	1	1
Schistosoma mansoni	hypothetical protein	0.0114	0.1093	0.2168
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0002	0.0005
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0051	0.0443	0.0617
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.1705	0.4249
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0114	0.1093	0.2168
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.5045	1
Loa Loa (eye worm)	RNA binding protein	0.0316	0.319	0.3189
Brugia malayi	Smad1	0.0066	0.0598	0.0596
Schistosoma mansoni	cpg binding protein	0.0037	0.0291	0.0578
Schistosoma mansoni	dishevelled	0.0009	0.0002	0.0005
Brugia malayi	Latrophilin receptor protein 2	0.0114	0.1093	0.1091
Schistosoma mansoni	hypothetical protein	0.0114	0.1093	0.2168
Brugia malayi	MH1 domain containing protein	0.0066	0.0598	0.0596
Echinococcus multilocularis	survival motor neuron protein 1	0.0237	0.2372	0.4701
Schistosoma mansoni	smad	0.003	0.0218	0.0432
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0002	0.0005
Brugia malayi	glutaminase DH11.1	0.0266	0.268	0.2678
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0412	0.0818
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0031	0.0229	0.0227
Schistosoma mansoni	smad1 5 8 and	0.0066	0.0598	0.1185
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0114	0.1093	0.1091
Schistosoma mansoni	cpg binding protein	0.0037	0.0291	0.0578
Brugia malayi	Isocitrate dehydrogenase	0.0031	0.0229	0.0227
Loa Loa (eye worm)	nuclear factor I	0.0037	0.0291	0.0288
Brugia malayi	MH2 domain containing protein	0.0066	0.0598	0.0596
Schistosoma mansoni	dishevelled	0.0009	0.0002	0.0005
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0022	0.0044
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0002	0.0005
Mycobacterium ulcerans	glutaminase	0.0266	0.268	1
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0002	0.0005
Echinococcus multilocularis	mothers against decapentaplegic 2	0.003	0.0218	0.0432
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0002	0.0005
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.5045	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0443	0.0617
Schistosoma mansoni	hypothetical protein	0.0114	0.1093	0.2168
Toxoplasma gondii	hypothetical protein	0.0059	0.0522	0.879
Brugia malayi	hypothetical protein	0.0587	0.6012	0.6011
Brugia malayi	N-terminal motif family protein	0.018	0.1779	0.1777
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0365	0.3701	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.1779	0.1777
Loa Loa (eye worm)	Smad1	0.0066	0.0598	0.0596
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.0593	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0066	0.0598	0.1185
Echinococcus multilocularis	cpg binding protein	0.0037	0.0291	0.0578
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0066	0.0598	0.1185
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0192	0.1907	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0412	0.0818
Echinococcus granulosus	GPCR family 2	0.0114	0.1093	0.2168
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0291	0.0288
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0412	0.041
Onchocerca volvulus		0.0587	0.6012	1
Echinococcus granulosus	mothers against decapentaplegic 2	0.003	0.0218	0.0432
Loa Loa (eye worm)	MH2 domain-containing protein	0.0066	0.0598	0.0596
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0002	0.0005
Echinococcus granulosus	smad	0.0066	0.0598	0.1185
Brugia malayi	hypothetical protein	0.0237	0.2372	0.237
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.036	0.3649	0.3648
Schistosoma mansoni	smad1 5 8 and	0.0066	0.0598	0.1185
Brugia malayi	MH1 domain containing protein	0.0066	0.0598	0.0596
Schistosoma mansoni	hypothetical protein	0.0114	0.1093	0.2168
Brugia malayi	mothers against decapentaplegic homolog 3	0.003	0.0218	0.0215
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0114	0.1093	0.2168
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0031	0.0229	0.0455
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.003	0.0218	0.0358
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0002	0.0005
Echinococcus multilocularis	mothers against decapentaplegic 6	0.003	0.0218	0.0432
Schistosoma mansoni	tar DNA-binding protein	0.0316	0.319	0.6324
Onchocerca volvulus		0.0035	0.0271	0.0447
Loa Loa (eye worm)	glutaminase	0.0266	0.268	0.2678
Leishmania major	mitochondrial DNA polymerase beta	0.0365	0.3701	1
Brugia malayi	MH2 domain containing protein	0.003	0.0218	0.0215
Echinococcus granulosus	survival motor neuron protein 1	0.0237	0.2372	0.4701
Schistosoma mansoni	hypothetical protein	0.0246	0.2466	0.4889
Schistosoma mansoni	tar DNA-binding protein	0.0316	0.319	0.6324
Loa Loa (eye worm)	hypothetical protein	0.0587	0.6012	0.6011
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0066	0.0598	0.1185
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0002	0.0005
Schistosoma mansoni	glutaminase	0.0266	0.268	0.5313
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0443	0.0617
Toxoplasma gondii	isocitrate dehydrogenase	0.0031	0.0229	0.3841
Onchocerca volvulus		0.0048	0.0412	0.0682
Loa Loa (eye worm)	hypothetical protein	0.036	0.3649	0.3648
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0002	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1093	0.1091
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0114	0.1093	0.2168
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0022	0.0044
Schistosoma mansoni	smad	0.0066	0.0598	0.1185
Schistosoma mansoni	hypothetical protein	0.0494	0.5045	1
Schistosoma mansoni	smad1 5 8 and	0.0066	0.0598	0.1185
Schistosoma mansoni	tar DNA-binding protein	0.0316	0.319	0.6324
Brugia malayi	TAR-binding protein	0.0316	0.319	0.3189
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0365	0.3701	1
Loa Loa (eye worm)	TAR-binding protein	0.0316	0.319	0.3189
Echinococcus multilocularis	smad	0.0066	0.0598	0.1185
Echinococcus granulosus	cpg binding protein	0.0037	0.0291	0.0578
Echinococcus multilocularis	isocitrate dehydrogenase	0.0031	0.0229	0.0455
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0229	0.0455
Loa Loa (eye worm)	transcription factor SMAD2	0.0971	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0246	0.2466	0.2465
Brugia malayi	RNA recognition motif domain containing protein	0.0316	0.319	0.3189
Schistosoma mansoni	Smad4	0.003	0.0218	0.0432
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0229	0.0455
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0271	0.0269
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.1705	0.4249
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0031	0.0229	0.5
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0022	0.002
Loa Loa (eye worm)	hypothetical protein	0.0237	0.2372	0.237
Loa Loa (eye worm)	MH1 domain-containing protein	0.003	0.0218	0.0215
Trichomonas vaginalis	glutaminase, putative	0.0266	0.268	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.0271	0.0537
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0031	0.0229	0.0455
Schistosoma mansoni	tar DNA-binding protein	0.0316	0.319	0.6324
Loa Loa (eye worm)	MH2 domain-containing protein	0.003	0.0218	0.0215
Loa Loa (eye worm)	hypothetical protein	0.003	0.0218	0.0215
Schistosoma mansoni	Smad4	0.003	0.0218	0.0432
Loa Loa (eye worm)	MH1 domain-containing protein	0.0066	0.0598	0.0596
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0114	0.1093	0.1091
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0675	0.1338
Toxoplasma gondii	isocitrate dehydrogenase	0.0031	0.0229	0.3841
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0002	0.0005
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0031	0.0229	0.0455
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0031	0.0229	0.5
Loa Loa (eye worm)	glutaminase 2	0.0266	0.268	0.2678
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0062	0.056	0.0952
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0066	0.0598	0.1185
Schistosoma mansoni	tar DNA-binding protein	0.0316	0.319	0.6324
Brugia malayi	MH1 domain containing protein	0.0037	0.0291	0.0288

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1312 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)	= 0.3162 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.5221 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 4.4668 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)	23.1093 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)	79.4328 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)	84.9214 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
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: CHEMBL1556014

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 1424723