TDR Targets

Basic information

Technical information

TDR Targets ID: 310761
Name: 1-ethyl-3-[5-ethyl-6-methyl-4-[(3-methylpheny l)methyl]-2-oxo-1H-pyridin-3-yl]thiourea
MW: 343.486 | Formula: C19H25N3OS
H donors: 3 H acceptors: 1 LogP: 2.95 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=S)Nc1c(=O)[nH]c(c(c1Cc1cccc(c1)C)CC)C
InChi: 1S/C19H25N3OS/c1-5-15-13(4)21-18(23)17(22-19(24)20-6-2)16(15)11-14-9-7-8-12(3)10-14/h7-10H,5-6,11H2,1-4H3,(H,21,23)(H2,20,22,24)
InChiKey: GUBDMTBMJBTZHX-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

1-ethyl-3-[5-ethyl-6-methyl-4-(m-tolylmethyl)-2-oxo-1H-pyridin-3-yl]thiourea
1-ethyl-3-[5-ethyl-2-keto-6-methyl-4-(3-methylbenzyl)-1H-pyridin-3-yl]thiourea
3-ethyl-1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]thiourea
3-ethyl-1-[5-ethyl-2-keto-6-methyl-4-(3-methylbenzyl)-1H-pyridin-3-yl]thiourea
AIDS-228359
AIDS228359
Thiourea, N-ethyl-N'-[5-ethyl-1,2-dihydro-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-3-pyridinyl]-

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	0.0421	0.7701	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0156	0.2162	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	0.1725	0.2161
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0531	1	1
Brugia malayi	thymidylate synthase	0.0111	0.1216	0.1216
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0531	1	1
Toxoplasma gondii	Purine nucleoside phosphorylase	0.011	0.1196	0.2927
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.011	0.1196	0.553
Echinococcus granulosus	methylthioadenosine phosphorylase	0.011	0.1196	0.1069
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0531	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0078	0.0078
Mycobacterium tuberculosis	Conserved hypothetical protein	0.011	0.1196	0.1196
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0091	0.0796	0.0664
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.011	0.1196	0.0434
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0531	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0078	0.0078
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0421	0.7701	0.7668
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.011	0.1196	0.5
Loa Loa (eye worm)	thymidylate synthase	0.0111	0.1216	0.1494
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.011	0.1196	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0531	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0531	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.011	0.1196	0.1196
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0421	0.7701	0.7668
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.011	0.1196	0.1196
Toxoplasma gondii	phosphorylase family protein	0.011	0.1196	0.2927
Echinococcus granulosus	purine nucleoside phosphorylase	0.0531	1	1
Treponema pallidum	uridine phosphorylase (udp)	0.011	0.1196	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0156	0.2162	1
Mycobacterium tuberculosis	Hypothetical protein	0.011	0.1196	0.1196
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.011	0.1196	0.1196
Echinococcus granulosus	purine nucleoside phosphorylase	0.0531	1	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0091	0.0796	0.0664
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0531	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0531	1	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0796	0.0942
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0531	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.011	0.1196	0.5
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0111	0.1216	0.0457
Echinococcus multilocularis	thymidylate synthase	0.0111	0.1216	0.109
Plasmodium falciparum	purine nucleoside phosphorylase	0.011	0.1196	0.2927
Entamoeba histolytica	hypothetical protein	0.011	0.1196	0.5
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.011	0.1196	0.553
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0111	0.1216	0.1216
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0111	0.1216	0.109
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.011	0.1196	0.5
Treponema pallidum	pfs protein (pfs)	0.011	0.1196	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0531	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0531	1	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.011	0.1196	0.553
Brugia malayi	Probable ClpP-like protease	0.0091	0.0796	0.0796
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.011	0.1196	0.553
Chlamydia trachomatis	AMP nucleosidase	0.011	0.1196	1
Trichomonas vaginalis	conserved hypothetical protein	0.011	0.1196	0.1196
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.011	0.1196	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0531	1	1
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0421	0.7701	0.7668
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.006	0.0141	0.0141
Schistosoma mansoni	uridine phosphorylase	0.011	0.1196	0.0434
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.011	0.1196	0.1196
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0156	0.2162	1
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.011	0.1196	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0531	1	1
Echinococcus granulosus	thymidylate synthase	0.0111	0.1216	0.109
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.011	0.1196	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.011	0.1196	0.1196
Schistosoma mansoni	purine nucleoside phosphorylase	0.0531	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0156	0.2162	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0091	0.0796	0.0664
Schistosoma mansoni	methylthioadenosine phosphorylase	0.011	0.1196	0.0434
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.011	0.1196	0.1196
Brugia malayi	MH2 domain containing protein	0.0135	0.1725	0.1725
Trichomonas vaginalis	conserved hypothetical protein	0.011	0.1196	0.1196
Schistosoma mansoni	methylthioadenosine phosphorylase	0.011	0.1196	0.0434
Giardia lamblia	Deoxynucleoside kinase	0.0422	0.7708	0.7397
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0156	0.2162	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.011	0.1196	0.1196
Echinococcus granulosus	uridine phosphorylase 1	0.011	0.1196	0.1069
Mycobacterium ulcerans	thymidylate synthase	0.0111	0.1216	0.0457
Schistosoma mansoni	uridine phosphorylase	0.011	0.1196	0.0434
Echinococcus granulosus	purine nucleoside phosphorylase	0.0531	1	1
Brugia malayi	uridine phosphorylase family protein	0.011	0.1196	0.1196
Toxoplasma gondii	phosphorylase family protein	0.011	0.1196	0.2927
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0531	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0531	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.011	0.1196	0.0434
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.011	0.1196	0.1069
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0531	1	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.011	0.1196	0.553
Brugia malayi	MTAP	0.011	0.1196	0.1196
Mycobacterium leprae	probable uridine phosphorylase	0.011	0.1196	0.1069
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.011	0.1196	0.1467
Echinococcus granulosus	purine nucleoside phosphorylase	0.0531	1	1
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.011	0.1196	0.0434
Echinococcus multilocularis	uridine phosphorylase 1	0.011	0.1196	0.1069
Loa Loa (eye worm)	uridine phosphorylase	0.011	0.1196	0.1467
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.011	0.1196	0.1196
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.011	0.1196	0.2927
Schistosoma mansoni	purine nucleoside phosphorylase	0.0531	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	0.1725	0.2161
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0796	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.006	0.0141	0.0141
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0156	0.2162	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV V179E mutant strain	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV G190A mutant strain	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV G190S mutant strain	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV F227C mutant strain	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV L100I and K103N mutant strain	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV K101E and K103N mutant strain	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration value against HIV K103N and Y181C mutant strain	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV F227L and V106A mutant strain	ChEMBL.	15771439
IC50 (functional)	0 uM	In vitro inhibitory concentration against HIV K103N mutant strain ; not determined	ChEMBL.	15771439
IC50 (functional)	0 uM	In vitro inhibitory concentration against HIV-1 Y181C mutant strain; not determined	ChEMBL.	15771439
IC50 (functional)	0 uM	In vitro inhibitory concentration against HIV Y188L mutant strain ;not determined	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV L100I mutant strain	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV K101E mutant strain	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV V106A mutant strain	ChEMBL.	15771439
IC50 (functional)	= 0 uM	In vitro inhibitory concentration against HIV E138K mutant strain	ChEMBL.	15771439
IC50 (functional)	= 25.119 uM	In vitro inhibitory concentration against HIV LAI cell line	ChEMBL.	15771439
IC50 (binding)	= 25.119 uM	Inhibition of HIV1 reverse transcriptase in human LAI cells	ChEMBL.	18410080
SI (functional)	= 4 uM	Selective index value (ratio of CC50 to IC50 value)against HIV LAI cell line	ChEMBL.	15771439

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: CHEMBL178043
PubChem: 6320556

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 310761