TDR Targets

Basic information

Technical information

TDR Targets ID: 149951
Name: 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-p yrimidin-3-yl]butylazanium chloride
MW: 352.859 | Formula: C17H25ClN4O2
H donors: 3 H acceptors: 2 LogP: 2.7 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: NCCCCn1c(=O)cc([nH]c1=O)Nc1ccc(c(c1)CC)C.Cl
InChi: 1S/C17H24N4O2.ClH/c1-3-13-10-14(7-6-12(13)2)19-15-11-16(22)21(17(23)20-15)9-5-4-8-18;/h6-7,10-11,19H,3-5,8-9,18H2,1-2H3,(H,20,23);1H
InChiKey: COZKKNDVIURGHR-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

4-[6-(3-ethyl-4-methyl-anilino)-2,4-dioxo-1H-pyrimidin-3-yl]butylammonium chloride
4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butylammonium chloride
4-[6-[(3-ethyl-4-methyl-phenyl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butylazanium chloride
4-[6-(3-ethyl-4-methyl-anilino)-2,4-diketo-1H-pyrimidin-3-yl]butylammonium chloride
4-[4-[(3-ethyl-4-methylphenyl)amino]-2,6-dioxo-3H-pyrimidin-1-yl]butylazanium chloride
4-[4-[(3-ethyl-4-methyl-phenyl)amino]-2,6-dioxo-3H-pyrimidin-1-yl]butylammonium chloride
4-[4-[(3-ethyl-4-methylphenyl)amino]-2,6-dioxo-3H-pyrimidin-1-yl]butylammonium chloride
4-[4-[(3-ethyl-4-methyl-phenyl)amino]-2,6-diketo-3H-pyrimidin-1-yl]butylammonium chloride
4-[4-[(3-ethyl-4-methyl-phenyl)amino]-2,6-dioxo-3H-pyrimidin-1-yl]butylazanium chloride

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bacillus subtilis (strain 168)	DNA polymerase III	Starlite/ChEMBL	References

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
Echinococcus granulosus	adam	0.0098	0.0125	0.0125
Brugia malayi	Hemopexin family protein	0.0415	0.1238	0.1532
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0063	0	0.5
Brugia malayi	Peptidase family M1 containing protein	0.0117	0.0191	0.0236
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0222	0.056	0.056
Loa Loa (eye worm)	glutamate receptor	0.093	0.3046	0.3046
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0022	0.0022
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0355	0.1027	0.1027
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0063	0	0.5
Brugia malayi	Matrixin family protein	0.0293	0.0808	0.1
Mycobacterium ulcerans	hydrolase	0.0357	0.1033	0.254
Schistosoma mansoni	tyrosine kinase	0.0222	0.056	0.0608
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0432	0.1295	1
Echinococcus granulosus	aminopeptidase N	0.0117	0.0191	0.0191
Brugia malayi	Matrixin family protein	0.0293	0.0808	0.1
Loa Loa (eye worm)	hypothetical protein	0.0222	0.056	0.056
Chlamydia trachomatis	peptide deformylase	0.1131	0.3751	1
Loa Loa (eye worm)	matrixin family protein	0.0778	0.2512	0.2512
Giardia lamblia	Histone deacetylase	0.0063	0	0.5
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0357	0.1033	0.1278
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0363	0.1053	0.1143
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.1131	0.3751	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0027	0.0027
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.2142	0.7301	0.9034
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.0098	0.0125	0.0136
Echinococcus granulosus	receptor type guanylyl cyclase	0.0222	0.056	0.056
Loa Loa (eye worm)	hypothetical protein	0.119	0.3957	0.3957
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0107	0.0107
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0222	0.056	0.056
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0267	0.0719	0.0719
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0432	0.1295	1
Loa Loa (eye worm)	matrix metalloproteinase	0.0293	0.0808	0.0808
Mycobacterium leprae	PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE)	0.0258	0.0686	0.159
Trypanosoma brucei	Polypeptide deformylase 1	0.0432	0.1295	1
Brugia malayi	hypothetical protein	0.0222	0.056	0.0693
Mycobacterium ulcerans	peptide deformylase	0.1131	0.3751	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0022	0.0022
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0222	0.056	0.056
Schistosoma mansoni	protein kinase	0.0222	0.056	0.0608
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0222	0.056	0.056
Brugia malayi	Receptor family ligand binding region containing protein	0.0222	0.056	0.0693
Echinococcus multilocularis	endothelin converting enzyme 1	0.0093	0.0107	0.0107
Trypanosoma cruzi	extracellular receptor, putative	0.0222	0.056	0.4328
Onchocerca volvulus	Poor gastrulation protein homolog	0.0384	0.1127	0.4427
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0357	0.1033	0.254
Echinococcus multilocularis	nmda type glutamate receptor	0.0222	0.056	0.056
Loa Loa (eye worm)	hypothetical protein	0.0606	0.1908	0.1908
Loa Loa (eye worm)	hypothetical protein	0.0222	0.056	0.056
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0069	0.0022	0.0022
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0093	0.0107	0.0116
Echinococcus granulosus	endothelin converting enzyme 1	0.0093	0.0107	0.0107
Schistosoma mansoni	metabotropic glutamate receptor	0.1153	0.3826	0.415
Schistosoma mansoni	tyrosine kinase	0.0222	0.056	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0222	0.056	0.056
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0222	0.056	0.056
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0222	0.056	0.056
Loa Loa (eye worm)	hypothetical protein	0.0083	0.007	0.007
Echinococcus granulosus	glutamate receptor 2	0.0222	0.056	0.056
Echinococcus granulosus	tyrosine kinase	0.0222	0.056	0.056
Treponema pallidum	polypeptide deformylase (def)	0.1131	0.3751	1
Entamoeba histolytica	hypothetical protein	0.0222	0.056	1
Loa Loa (eye worm)	hypothetical protein	0.0222	0.056	0.056
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.1131	0.3751	1
Loa Loa (eye worm)	hypothetical protein	0.0293	0.0808	0.0808
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0222	0.056	0.056
Echinococcus multilocularis	tyrosine kinase	0.0222	0.056	0.056
Onchocerca volvulus	Matrix metalloproteinase homolog	0.065	0.2061	0.8841
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0222	0.056	0.056
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0093	0.0107	0.0132
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0202	0.049	0.0532
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0222	0.056	0.056
Toxoplasma gondii	hypothetical protein	0.1131	0.3751	1
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0384	0.1127	0.1127
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1053	0.1053
Brugia malayi	hypothetical protein	0.0098	0.0125	0.0155
Toxoplasma gondii	peptidase family M13 protein	0.0093	0.0107	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0148	0.0148
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0606	0.1908	0.1908
Plasmodium falciparum	peptide deformylase	0.1131	0.3751	1
Loa Loa (eye worm)	hypothetical protein	0.0293	0.0808	0.0808
Mycobacterium tuberculosis	Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase)	0.0258	0.0686	0.159
Trypanosoma brucei	Peptide deformylase 2	0.0432	0.1295	1
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0222	0.056	0.056
Echinococcus multilocularis	glutamate receptor 2	0.0222	0.056	0.056
Onchocerca volvulus		0.0293	0.0808	0.2919
Loa Loa (eye worm)	hypothetical protein	0.007	0.0027	0.0027
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.1135	0.3764	0.3764
Echinococcus multilocularis	aminopeptidase N	0.0117	0.0191	0.0191
Brugia malayi	Guanylyl cyclase protein 23	0.0222	0.056	0.0693
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.2689	0.9219	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0222	0.056	0.056
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0384	0.1127	0.4427
Brugia malayi	Peptidase family M13 containing protein	0.0093	0.0107	0.0132
Echinococcus granulosus	metabotropic glutamate receptor 2	0.1981	0.6734	0.6734
Brugia malayi	Metabotropic glutamate receptor precursor.	0.2365	0.8082	1
Brugia malayi	Matrixin family protein	0.0293	0.0808	0.1
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0267	0.0719	0.078
Leishmania major	polypeptide deformylase-like protein, putative	0.0432	0.1295	1
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0432	0.1295	1
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0095	0.0113	0.0113
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0267	0.0719	0.0719
Brugia malayi	Matrixin family protein	0.0293	0.0808	0.1
Loa Loa (eye worm)	hypothetical protein	0.2911	1	1
Echinococcus multilocularis	glutamate receptor 2	0.0222	0.056	0.056
Loa Loa (eye worm)	hypothetical protein	0.0222	0.056	0.056
Echinococcus granulosus	nmda type glutamate receptor	0.0222	0.056	0.056
Loa Loa (eye worm)	hypothetical protein	0.007	0.0027	0.0027
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0222	0.056	0.056
Loa Loa (eye worm)	hypothetical protein	0.007	0.0027	0.0027
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0107	0.0107
Loa Loa (eye worm)	glutamate receptor	0.2365	0.8082	0.8082
Loa Loa (eye worm)	hypothetical protein	0.007	0.0027	0.0027
Brugia malayi	Receptor family ligand binding region containing protein	0.0606	0.1908	0.2361
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.1131	0.3751	1
Loa Loa (eye worm)	hypothetical protein	0.0357	0.1033	0.1033
Mycobacterium tuberculosis	Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase)	0.0258	0.0686	0.159
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0606	0.1908	0.1908
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.1135	0.3764	0.3764
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0063	0	0.5
Onchocerca volvulus		0.0222	0.056	0.1747
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0	0.5
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0432	0.1295	1
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0566	0.1768	0.1918
Onchocerca volvulus		0.0415	0.1238	0.4951
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0222	0.056	0.056
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.1981	0.6734	0.6734
Loa Loa (eye worm)	matrixin family protein	0.065	0.2061	0.2061
Echinococcus granulosus	glutamate receptor 2	0.0222	0.056	0.056
Plasmodium vivax	peptide deformylase, putative	0.1131	0.3751	1
Brugia malayi	metabotropic glutamate receptor type 2	0.1153	0.3826	0.4735
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0222	0.056	0.0693
Mycobacterium leprae	PROBABLE HYDROLASE	0.0357	0.1033	0.254
Schistosoma mansoni	hypothetical protein	0.0384	0.1127	0.1223
Brugia malayi	Matrixin family protein	0.0778	0.2512	0.3108
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0222	0.056	0.1747
Loa Loa (eye worm)	hypothetical protein	0.007	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0222	0.056	0.056
Echinococcus multilocularis	adam	0.0098	0.0125	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0222	0.056	0.056
Mycobacterium ulcerans	DNA polymerase III subunit alpha	0.0257	0.0682	0.1578
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0	0.5
Onchocerca volvulus		0.0222	0.056	0.1747
Schistosoma mansoni	hypothetical protein	0.0415	0.1238	0.1343
Echinococcus granulosus	adam 17 protease	0.0623	0.1966	0.1966
Mycobacterium ulcerans	error-prone DNA polymerase	0.0257	0.0682	0.1578
Leishmania major	extracellular receptor, putative	0.0222	0.056	0.4328
Onchocerca volvulus	Matrilysin homolog	0.072	0.2306	1
Echinococcus multilocularis	adam 17 protease	0.0566	0.1768	0.1768
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0384	0.1127	0.1395
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0069	0.0022	0.0022
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0355	0.1027	0.1027
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0222	0.056	0.056
Schistosoma mansoni	glutamate receptor NMDA	0.0222	0.056	0.0608
Echinococcus granulosus	GPCR family 3 C terminal	0.0384	0.1127	0.1127
Onchocerca volvulus	Matrilysin homolog	0.0293	0.0808	0.2919
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0267	0.0719	0.0889
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.2911	1	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0022	0.0022
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0222	0.056	0.056
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0107	0.0107
Schistosoma mansoni	metabotropic glutamate receptor	0.1981	0.6734	0.7304
Loa Loa (eye worm)	hypothetical protein	0.0384	0.1127	0.1127

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.062 uM	Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined	ChEMBL.	12801236
Ki (binding)	= 0.062 uM	Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined	ChEMBL.	12801236
Ki (binding)	= 0.062 uM	Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]-dTMP 250 pM (30 degree C for 10 min)	ChEMBL.	16250666
MIC (functional)	= 10 ug ml-1	Antibacterial activity against Staphylococcus aureus(smith) was determined	ChEMBL.	12801236
MIC (functional)	= 20 ug ml-1	Antibacterial activity against Bacillus subtilis was determined	ChEMBL.	12801236
MIC (functional)	= 20 ug ml-1	Antibacterial activity against Staphylococcus aureus was determined	ChEMBL.	12801236
MIC (functional)	> 20 ug ml-1	Antibacterial activity against methicillin-resistant strain of Staphylococcus aureus(MRSA B42876) was determined	ChEMBL.	12801236
MIC (functional)	> 20 ug ml-1	Antibacterial activity against Enterococcus faecalis was determined	ChEMBL.	12801236
MIC (functional)	> 20 ug ml-1	Antibacterial activity against Enterococcus faecium was determined	ChEMBL.	12801236
MIC (functional)	> 20 ug ml-1	Antibacterial activity against vancomycin-resistant strain of Enterococcus faecalis(VRE) was determined	ChEMBL.	12801236
MIC (functional)	> 20 ug ml-1	Antibacterial activity against Escherichia coli was determined	ChEMBL.	12801236
MIC (functional)	> 20 ug ml-1	Antibacterial activity against Escherichia coli was determined	ChEMBL.	12801236

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: CHEMBL415496
PubChem: 11121733

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 149951