TDR Targets

Basic information

Technical information

TDR Targets ID: 321079
Name: 3-(dimethylamino)-5-ethyl-6-methyl-4-[3-[(E)- 2-phenylethenyl]benzoyl]-1H-pyridin-2-one
MW: 386.486 | Formula: C25H26N2O2
H donors: 1 H acceptors: 3 LogP: 5.76 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCc1c(C)nc(c(c1C(=O)c1cccc(c1)/C=C/c1ccccc1)N(C)C)O
InChi: 1S/C25H26N2O2/c1-5-21-17(2)26-25(29)23(27(3)4)22(21)24(28)20-13-9-12-19(16-20)15-14-18-10-7-6-8-11-18/h6-16H,5H2,1-4H3,(H,26,29)/b15-14+
InChiKey: HWBIRXAROAGGGQ-CCEZHUSRSA-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-(dimethylamino)-5-ethyl-6-methyl-4-[3-[(E)-styryl]benzoyl]-1H-pyridin-2-one
3-(dimethylamino)-5-ethyl-6-methyl-4-[oxo-[3-[(E)-styryl]phenyl]methyl]-1H-pyridin-2-one
3-(dimethylamino)-5-ethyl-6-methyl-4-[3-[(E)-2-phenylethenyl]phenyl]carbonyl-1H-pyridin-2-one
3-(dimethylamino)-5-ethyl-6-methyl-4-[3-[(E)-styryl]benzoyl]-2-pyridone
AIDS-221508
AIDS221508
2(1H)-Pyridinone, 3-(dimethylamino)-5-ethyl-6-methyl-4-[3-[(E)-2-phenylethenyl]benzoyl]-

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
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0111	0.035	0.045
Echinococcus granulosus	geminin	0.0168	0.0726	0.0726
Schistosoma mansoni	hypothetical protein	0.0168	0.0726	0.0726
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0111	0.035	0.035
Echinococcus multilocularis	thymidylate synthase	0.013	0.0475	0.0495
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.1226	0.7775	1
Echinococcus granulosus	snurportin 1	0.0342	0.1886	0.1886
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.1226	0.7775	0.7775
Loa Loa (eye worm)	hypothetical protein	0.0111	0.035	0.045
Loa Loa (eye worm)	hypothetical protein	0.0111	0.035	0.045
Loa Loa (eye worm)	thymidylate synthase	0.013	0.0475	0.0611
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0111	0.035	0.045
Loa Loa (eye worm)	hypothetical protein	0.0111	0.035	0.045
Schistosoma mansoni	nuclear hormone receptor	0.0111	0.035	0.035
Brugia malayi	Steroid receptor seven-up type 2	0.0111	0.035	0.045
Loa Loa (eye worm)	steroid hormone receptor	0.0111	0.035	0.045
Echinococcus granulosus	transcription factor Dp 1	0.071	0.4336	0.4336
Echinococcus multilocularis	snurportin 1	0.0342	0.1886	0.1963
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0111	0.035	0.035
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0183	0.0829	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0111	0.035	0.0364
Brugia malayi	steroid hormone receptor	0.0111	0.035	0.045
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.1226	0.7775	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.1226	0.7775	0.7775
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0111	0.035	0.045
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0111	0.035	0.045
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0111	0.035	0.045
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0111	0.035	0.045
Brugia malayi	nuclear hormone receptor	0.0111	0.035	0.045
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0111	0.035	0.045
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0111	0.035	0.035
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.1226	0.7775	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0111	0.035	0.045
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0183	0.0829	0.1042
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.1226	0.7775	0.8093
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.013	0.0475	0.0475
Schistosoma mansoni	hypothetical protein	0.0168	0.0726	0.0726
Echinococcus multilocularis	geminin	0.0168	0.0726	0.0755
Echinococcus multilocularis	ecdysone induced protein 78C	0.0111	0.035	0.0364
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0111	0.035	0.035
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0111	0.035	0.035
Brugia malayi	ecdysteroid receptor	0.0111	0.035	0.045
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0111	0.035	0.0364
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.1226	0.7775	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0111	0.035	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0111	0.035	0.045
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0111	0.035	0.045
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.1501	0.9608	1
Echinococcus multilocularis	transcription factor Dp 1	0.071	0.4336	0.4512
Schistosoma mansoni	hypothetical protein	0.0342	0.1886	0.1886
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0111	0.035	0.035
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0111	0.035	0.045
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0111	0.035	0.035
Loa Loa (eye worm)	hypothetical protein	0.0111	0.035	0.045
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0111	0.035	0.035
Schistosoma mansoni	coup transcription factor	0.0111	0.035	0.035
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.013	0.0475	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0111	0.035	0.045
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0342	0.1886	0.2426
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0183	0.0829	0.5
Brugia malayi	RNA, U transporter 1	0.0091	0.0215	0.0276
Brugia malayi	photoreceptor-specific nuclear receptor	0.0111	0.035	0.045
Loa Loa (eye worm)	hypothetical protein	0.0111	0.035	0.045
Brugia malayi	hypothetical protein	0.0062	0.0021	0.0027
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.013	0.0475	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0111	0.035	0.045
Echinococcus granulosus	FTZ F1 alpha	0.0111	0.035	0.035
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0111	0.035	0.035
Onchocerca volvulus		0.013	0.0475	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0111	0.035	0.045
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0111	0.035	0.0364
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0111	0.035	0.045
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0183	0.0829	0.5
Loa Loa (eye worm)	hypothetical protein	0.0111	0.035	0.045
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0111	0.035	0.045
Loa Loa (eye worm)	hypothetical protein	0.0111	0.035	0.045
Schistosoma mansoni	retinoic acid receptor RXR	0.156	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.0021	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0111	0.035	0.035
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0111	0.035	0.035
Schistosoma mansoni	RAR-like nuclear receptor	0.0111	0.035	0.035
Mycobacterium ulcerans	thymidylate synthase	0.013	0.0475	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0111	0.035	0.045
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0111	0.035	0.0364
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0111	0.035	0.035
Brugia malayi	nuclear receptor NHR-88	0.0111	0.035	0.045
Schistosoma mansoni	thyroid hormone receptor	0.0111	0.035	0.035
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0111	0.035	0.035
Echinococcus multilocularis	FTZ F1 alpha	0.0111	0.035	0.0364
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0111	0.035	0.045
Brugia malayi	Nuclear hormone receptor-like 1	0.0111	0.035	0.045
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0111	0.035	0.0364
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.1226	0.7775	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.1226	0.7775	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0111	0.035	0.035
Brugia malayi	thymidylate synthase	0.013	0.0475	0.0611
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0111	0.035	0.045
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.1226	0.7775	1
Schistosoma mansoni	thyroid hormone receptor	0.0111	0.035	0.035
Echinococcus granulosus	thymidylate synthase	0.013	0.0475	0.0475
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0111	0.035	0.045
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0111	0.035	0.045
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0111	0.035	0.0364

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	0 uM	Inhibitory activity against HIV-1 mutant strain 103N; ND = Not determined	ChEMBL.	15481987
IC50 (functional)	0 uM	Inhibitory activity against HIV-1 mutant strain 181C; ND = Not determined	ChEMBL.	15481987
IC50 (functional)	0 uM	Inhibitory activity against HIV-1 mutant strain 188L; ND = not determined	ChEMBL.	15481987
IC50 (functional)	= 0.25 uM	Inhibitory activity against wild type HIV-1 LAI cell line	ChEMBL.	15481987
Selectivity index (functional)	= 398 uM	Selectivity index of cytotoxic activity (CC50) to inhibitory activity (IC50) relative to LAI cell line	ChEMBL.	15481987

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: CHEMBL181761
PubChem: 6480032

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 321079