TDR Targets

Basic information

Technical information

TDR Targets ID: 151393
Name: 6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluoro phenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2, 4-dione
MW: 479.59 | Formula: C27H34FN5O2
H donors: 2 H acceptors: 2 LogP: 4.57 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cc(ccc1C)Nc1cc(=O)n(c(=O)[nH]1)CCCCN1CCN(CC1)c1ccc(cc1)F
InChi: 1S/C27H34FN5O2/c1-3-21-18-23(9-6-20(21)2)29-25-19-26(34)33(27(35)30-25)13-5-4-12-31-14-16-32(17-15-31)24-10-7-22(28)8-11-24/h6-11,18-19,29H,3-5,12-17H2,1-2H3,(H,30,35)
InChiKey: IATHLVLOUBBAJT-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

6-(3-ethyl-4-methyl-anilino)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione
6-(3-ethyl-4-methylanilino)-3-[4-[4-(4-fluorophenyl)-1-piperazinyl]butyl]-1H-pyrimidine-2,4-dione
6-[(3-ethyl-4-methyl-phenyl)amino]-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione
6-(3-ethyl-4-methyl-anilino)-3-[4-[4-(4-fluorophenyl)piperazino]butyl]uracil
6-[(3-ethyl-4-methylphenyl)amino]-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-pyrimidine-2,4-dione
6-[(3-ethyl-4-methylphenyl)amino]-3-[4-[4-(4-fluorophenyl)-1-piperazinyl]butyl]-1H-pyrimidine-2,4-dione
6-[(3-ethyl-4-methyl-phenyl)amino]-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]uracil

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
Toxoplasma gondii	aspartyl protease ASP3	0.013	0.0159	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.013	0.0159	0.0159
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.013	0.0159	0.0159
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.013	0.0159	0.0159
Plasmodium vivax	aspartyl protease, putative	0.013	0.0159	0.5
Loa Loa (eye worm)	hypothetical protein	0.013	0.0159	0.0159
Brugia malayi	Carboxylesterase family protein	0.0975	0.1633	0.1633
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0975	0.1633	1
Plasmodium falciparum	plasmepsin VII	0.013	0.0159	0.5
Echinococcus granulosus	neuroligin	0.0975	0.1633	0.1623
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.5773	1	1
Echinococcus granulosus	acetylcholinesterase	0.5773	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.5773	1	1
Echinococcus multilocularis	neuroligin	0.0975	0.1633	0.1623
Treponema pallidum	DNA polymerase III subunit alpha	0.0257	0.038	0.5
Loa Loa (eye worm)	carboxylesterase	0.0975	0.1633	0.1633
Brugia malayi	Eukaryotic aspartyl protease family protein	0.013	0.0159	0.0159
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0975	0.1633	0.1633
Plasmodium vivax	aspartyl protease, putative	0.013	0.0159	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0975	0.1633	0.1623
Echinococcus multilocularis	acetylcholinesterase	0.5773	1	1
Onchocerca volvulus		0.0975	0.1633	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0975	0.1633	0.1633
Brugia malayi	Carboxylesterase family protein	0.0975	0.1633	0.1633
Loa Loa (eye worm)	hypothetical protein	0.0975	0.1633	0.1633
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.013	0.0159	0.5
Plasmodium falciparum	plasmepsin II	0.013	0.0159	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0975	0.1633	0.1623
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.013	0.0159	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0975	0.1633	0.1623
Chlamydia trachomatis	DNA polymerase III subunit alpha	0.0257	0.038	0.5
Plasmodium vivax	plasmepsin IV, putative	0.013	0.0159	0.5
Echinococcus granulosus	acetylcholinesterase	0.5773	1	1
Plasmodium falciparum	plasmepsin III	0.013	0.0159	0.5
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.013	0.0159	0.0159
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0975	0.1633	1
Brugia malayi	Pepsin A precursor	0.013	0.0159	0.0159
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.013	0.0159	0.0159
Brugia malayi	hypothetical protein	0.013	0.0159	0.0159
Plasmodium falciparum	plasmepsin V	0.013	0.0159	0.5
Onchocerca volvulus		0.0975	0.1633	1
Wolbachia endosymbiont of Brugia malayi	DNA polymerase III alpha subunit	0.0257	0.038	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0975	0.1633	0.1633
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.013	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.5773	1	1
Loa Loa (eye worm)	hypothetical protein	0.0975	0.1633	0.1633
Loa Loa (eye worm)	hypothetical protein	0.0975	0.1633	0.1633
Brugia malayi	Carboxylesterase family protein	0.0975	0.1633	0.1633
Onchocerca volvulus		0.0975	0.1633	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.013	0.0159	0.0159
Loa Loa (eye worm)	carboxylesterase	0.5773	1	1
Brugia malayi	Carboxylesterase family protein	0.0975	0.1633	0.1633
Plasmodium vivax	aspartyl protease, putative	0.013	0.0159	0.5
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.013	0.0159	0.0146
Schistosoma mansoni	gliotactin	0.0975	0.1633	0.1633
Echinococcus granulosus	carboxylesterase 5A	0.5773	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0975	0.1633	0.1623
Loa Loa (eye worm)	acetylcholinesterase 1	0.5773	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0975	0.1633	0.1633
Mycobacterium ulcerans	carboxylesterase, LipT	0.0975	0.1633	1
Brugia malayi	aspartic protease BmAsp-1, identical	0.013	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.5773	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0975	0.1633	1
Loa Loa (eye worm)	aspartyl protease 6	0.013	0.0159	0.0159
Schistosoma mansoni	cathepsin D (A01 family)	0.013	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.013	0.0159	0.0159
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.013	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0975	0.1633	0.1633
Mycobacterium ulcerans	DNA polymerase III subunit alpha	0.0257	0.038	0.2248
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0975	0.1633	0.1633
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.013	0.0159	0.0159
Mycobacterium ulcerans	error-prone DNA polymerase	0.0257	0.038	0.2248
Toxoplasma gondii	aspartyl protease	0.013	0.0159	0.5
Loa Loa (eye worm)	hypothetical protein	0.0975	0.1633	0.1633
Plasmodium vivax	aspartyl proteinase, putative	0.013	0.0159	0.5
Plasmodium vivax	plasmepsin V, putative	0.013	0.0159	0.5
Loa Loa (eye worm)	carboxylesterase	0.0975	0.1633	0.1633
Brugia malayi	aspartic protease BmAsp-2, identical	0.013	0.0159	0.0159
Plasmodium falciparum	plasmepsin VI	0.013	0.0159	0.5
Plasmodium vivax	aspartyl proteinase, putative	0.013	0.0159	0.5
Loa Loa (eye worm)	hypothetical protein	0.0975	0.1633	0.1633
Echinococcus multilocularis	para nitrobenzyl esterase	0.0975	0.1633	0.1623
Plasmodium falciparum	plasmepsin I	0.013	0.0159	0.5
Plasmodium falciparum	plasmepsin X	0.013	0.0159	0.5
Loa Loa (eye worm)	hypothetical protein	0.0975	0.1633	0.1633
Brugia malayi	hypothetical protein	0.013	0.0159	0.0159
Plasmodium falciparum	plasmepsin IV	0.013	0.0159	0.5
Plasmodium falciparum	plasmepsin IX	0.013	0.0159	0.5
Loa Loa (eye worm)	plexin A	0.0046	0.0012	0.0012
Mycobacterium leprae	PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE)	0.0258	0.0383	0.5
Toxoplasma gondii	aspartyl protease ASP1	0.013	0.0159	0.5
Echinococcus multilocularis	acetylcholinesterase	0.5773	1	1
Onchocerca volvulus		0.013	0.0159	0.0971
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.013	0.0159	0.0159
Brugia malayi	Carboxylesterase family protein	0.5773	1	1
Mycobacterium tuberculosis	Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase)	0.0258	0.0383	0.2262
Mycobacterium tuberculosis	Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase)	0.0258	0.0383	0.2262
Plasmodium falciparum	plasmepsin VIII, putative	0.013	0.0159	0.5
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.013	0.0159	0.0146
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0975	0.1633	0.1623
Onchocerca volvulus		0.013	0.0159	0.0971
Trichomonas vaginalis	spcc417.12 protein, putative	0.0975	0.1633	1
Schistosoma mansoni	cathepsin D (A01 family)	0.013	0.0159	0.0159
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.013	0.0159	0.0159
Brugia malayi	hypothetical protein	0.0975	0.1633	0.1633
Onchocerca volvulus		0.0975	0.1633	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0975	0.1633	1
Schistosoma mansoni	acetylcholinesterase	0.0975	0.1633	0.1633
Schistosoma mansoni	memapsin-2 (A01 family)	0.3231	0.5567	0.5567
Brugia malayi	plexin A	0.0046	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.013	0.0159	0.0159
Onchocerca volvulus		0.0975	0.1633	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.07 uM	Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined	ChEMBL.	12801236
Ki (binding)	= 0.07 uM	Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined	ChEMBL.	12801236
MIC (functional)	= 5 ug ml-1	Antibacterial activity against Bacillus subtilis was determined	ChEMBL.	12801236
MIC (functional)	= 5 ug ml-1	Antibacterial activity against Enterococcus faecium was determined	ChEMBL.	12801236
MIC (functional)	= 5 ug ml-1	Antibacterial activity against vancomycin-resistant strain of Enterococcus faecalis(VRE) was determined	ChEMBL.	12801236
MIC (functional)	= 10 ug ml-1	Antibacterial activity against Staphylococcus aureus was determined	ChEMBL.	12801236
MIC (functional)	= 10 ug ml-1	Antibacterial activity against Enterococcus faecalis was determined	ChEMBL.	12801236
MIC (functional)	= 20 ug ml-1	Antibacterial activity against Staphylococcus aureus(smith) 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 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: CHEMBL422777
PubChem: 11049100

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 151393