TDR Targets

Basic information

Technical information

TDR Targets ID: 906780
Name: methyl 2-[[3-cyano-6-oxo-4-(4-propan-2-ylphen yl)-4,5-dihydro-1H-pyridin-2-yl]sulfanyl]acet ate
MW: 344.428 | Formula: C18H20N2O3S
H donors: 1 H acceptors: 3 LogP: 2.6 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)CSC1=C(C#N)C(CC(=O)N1)c1ccc(cc1)C(C)C
InChi: 1S/C18H20N2O3S/c1-11(2)12-4-6-13(7-5-12)14-8-16(21)20-18(15(14)9-19)24-10-17(22)23-3/h4-7,11,14H,8,10H2,1-3H3,(H,20,21)
InChiKey: VOQXMAJPETWBBZ-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

methyl 2-[[3-cyano-4-(4-isopropylphenyl)-6-oxo-4,5-dihydro-1H-pyridin-2-yl]sulfanyl]acetate
2-[[3-cyano-4-(4-isopropylphenyl)-6-oxo-4,5-dihydro-1H-pyridin-2-yl]thio]acetic acid methyl ester
2-[[3-cyano-4-(4-isopropylphenyl)-6-keto-4,5-dihydro-1H-pyridin-2-yl]thio]acetic acid methyl ester
methyl 2-[[3-cyano-6-oxo-4-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridin-2-yl]sulfanyl]ethanoate
MLS000100615
SMR000015475
BAS 00866212
STOCK2S-12020

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	aldehyde dehydrogenase 1 family, member A1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	hypothetical protein	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Retinal dehydrogenase 1, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania mexicana	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania infantum	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Leishmania braziliensis	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Toxoplasma gondii	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Leishmania donovani	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1	aldehyde dehydrogenase 1 family, member A1	501 aa	456 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cathepsin L cysteine protease	0.0056	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0056	0.086	0.086
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0056	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0056	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0041	0.0274	0.1018
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0056	0.086	0.086
Onchocerca volvulus		0.0056	0.086	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0041	0.0274	0.0274
Giardia lamblia	Cathepsin B precursor	0.0105	0.2688	0.5
Plasmodium vivax	vivapain-2	0.0056	0.086	1
Loa Loa (eye worm)	ctsf protein	0.0056	0.086	0.0603
Onchocerca volvulus	Cathepsin L homolog	0.0056	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0056	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0056	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0056	0.086	0.3201
Onchocerca volvulus		0.0056	0.086	1
Echinococcus granulosus	cathepsin l1	0.0056	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.1499	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Entamoeba histolytica	cysteine protease, putative	0.0056	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0056	0.086	0.0603
Brugia malayi	cathepsin L-like precursor	0.0041	0.0274	0.0274
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0301	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.1499	0.1499
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0056	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0056	0.086	0.3201
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.1499	0.1499
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0056	0.086	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0301	1	1
Brugia malayi	Cathepsin L-like precursor	0.0041	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.018	0.5501	0.5375
Brugia malayi	Cathepsin L-like precursor	0.0056	0.086	0.086
Loa Loa (eye worm)	fibroinase	0.0056	0.086	0.0603
Entamoeba histolytica	cysteine proteinase, putative	0.0056	0.086	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0301	1	1
Onchocerca volvulus		0.0056	0.086	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.086	0.086
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0105	0.2688	0.2688
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0041	0.0274	0.0274
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0056	0.086	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.1499	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0056	0.086	0.0603
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0105	0.2688	1
Onchocerca volvulus	Cathepsin F homolog	0.0056	0.086	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0105	0.2688	0.2688
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.1499	0.1499
Onchocerca volvulus		0.0056	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0056	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Echinococcus multilocularis	muscleblind protein	0.018	0.5501	0.5501
Schistosoma mansoni	cathepsin F (C01 family)	0.0041	0.0274	0.0274
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0301	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0301	1	1
Echinococcus multilocularis	cysteine protease	0.0056	0.086	0.086
Brugia malayi	Papain family cysteine protease containing protein	0.0056	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Loa Loa (eye worm)	cysteine protease	0.0056	0.086	0.0603
Giardia lamblia	Cathepsin B precursor	0.0105	0.2688	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0105	0.2688	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0105	0.2688	1
Giardia lamblia	Cathepsin B precursor	0.0105	0.2688	0.5
Echinococcus multilocularis	cysteine protease	0.0056	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Toxoplasma gondii	cathepsin B	0.0105	0.2688	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0056	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Echinococcus granulosus	cathepsin b	0.0301	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0056	0.086	1
Brugia malayi	Cathepsin L-like precursor	0.0056	0.086	0.086
Onchocerca volvulus		0.0056	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0056	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0041	0.0274	0.3182
Onchocerca volvulus	Cathepsin L homolog	0.0056	0.086	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.5501	0.5375
Brugia malayi	Cathepsin L-like precursor	0.0056	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.1499	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0056	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0041	0.0274	0.0274
Onchocerca volvulus		0.0056	0.086	1
Echinococcus multilocularis	cathepsin b	0.0301	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.086	0.086
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.1499	0.3497
Echinococcus multilocularis	cathepsin b	0.0301	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0056	0.086	0.3201
Echinococcus granulosus	cathepsin l1	0.0041	0.0274	0.0274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.1499	0.3497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0056	0.086	0.3201
Onchocerca volvulus		0.0056	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0056	0.086	0.3201
Plasmodium vivax	vivapain-2	0.0056	0.086	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0056	0.086	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0301	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0056	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0056	0.086	0.3201
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.1499	0.1499
Echinococcus granulosus	cathepsin b	0.0301	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.086	0.086
Echinococcus multilocularis	cathepsin L cysteine protease	0.0056	0.086	0.086
Trypanosoma cruzi	cruzipain precursor, putative	0.0056	0.086	0.086
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0056	0.086	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0041	0.0274	0.1018
Echinococcus multilocularis	muscleblind protein 1	0.018	0.5501	0.5501
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0056	0.086	0.3201
Brugia malayi	Muscleblind-like protein	0.018	0.5501	0.5501
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0056	0.086	0.3201
Schistosoma mansoni	cathepsin F (C01 family)	0.0056	0.086	0.086
Loa Loa (eye worm)	cathepsin B	0.0105	0.2688	0.2482
Echinococcus granulosus	muscleblind protein	0.018	0.5501	0.5501
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0056	0.086	0.086
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.1499	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	5.0119 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (binding)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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

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: CHEMBL1299819
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 906780