TDR Targets

Basic information

Technical information

TDR Targets ID: 782054
Name: 4-tert-butyl-N-[4-(4-ethylphenyl)-6-oxo-4,5-d ihydro-1H-pyrimidin-2-yl]benzamide
MW: 377.479 | Formula: C23H27N3O2
H donors: 2 H acceptors: 2 LogP: 4.37 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCc1ccc(cc1)C1N=C(NC(=O)C1)NC(=O)c1ccc(cc1)C(C)(C)C
InChi: 1S/C23H27N3O2/c1-5-15-6-8-16(9-7-15)19-14-20(27)25-22(24-19)26-21(28)17-10-12-18(13-11-17)23(2,3)4/h6-13,19H,5,14H2,1-4H3,(H2,24,25,26,27,28)
InChiKey: ROEHFTWOKJSRCS-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-tert-butyl-N-[4-(4-ethylphenyl)-6-keto-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
C202-2120
NCGC00105196-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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	nicalin	0.0158	0.0579	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0032	0.0297
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0158	0.0579	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0103	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0103	0.0099
Echinococcus granulosus	geminin	0.0168	0.0618	1
Toxoplasma gondii	peptidase, M28 family protein	0.0158	0.0579	1
Echinococcus granulosus	er degradation enhancing alpha mannosidase	0.0058	0.0163	0.1162
Loa Loa (eye worm)	hypothetical protein	0.1613	0.6609	0.6608
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0158	0.0579	0.0492
Onchocerca volvulus		0.0043	0.0103	0.1307
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0103	0.0962
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0128	0.1751
Schistosoma mansoni	protease	0.0058	0.0163	0.0159
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0158	0.0579	0.9229
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0158	0.0579	0.0818
Onchocerca volvulus		0.0043	0.0103	0.1307
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0032	0.0338
Leishmania major	hypothetical protein, conserved	0.0158	0.0579	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0103	0.0099
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0103	0.0962
Mycobacterium tuberculosis	Conserved protein	0.0158	0.0579	0.5385
Loa Loa (eye worm)	leucyl aminopeptidase	0.0158	0.0579	0.0574
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0103	1
Onchocerca volvulus		0.0158	0.0579	1
Loa Loa (eye worm)	hypothetical protein	0.2216	0.9105	0.9104
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0032	0.0028
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0128	0.0123
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.1074	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0114	0.0011
Brugia malayi	FXNA	0.0158	0.0579	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0579	0.0574
Echinococcus multilocularis	e3 ubiquitin protein ligase RNF13	0.0058	0.0163	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0103	0.0099
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0103	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0032	0.0028
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0114	0.008
Mycobacterium ulcerans	hypothetical protein	0.0158	0.0579	0.7052
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0103	0.0962
Brugia malayi	beta-lactamase	0.0043	0.0103	0.1307
Onchocerca volvulus	Fxna peptidase homolog	0.0158	0.0579	1
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0158	0.0579	1
Schistosoma mansoni	mannosyl-oligosaccharidealpha-12-mannosidase-r el ated	0.0058	0.0163	0.0159
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0114	0.0199
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0128	0.1751
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0579	0.0574
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0114	0.0109
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0103	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0579	0.0574
Brugia malayi	Peptidase family M28 containing protein	0.0158	0.0579	1
Schistosoma mansoni	zinc finger protein	0.0058	0.0163	0.0159
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0032	0.0338
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0114	0.1494
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0103	0.0962
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0114	0.0011
Trypanosoma brucei	glutaminyl cyclase, putative	0.0158	0.0579	1
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0103	1
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0103	0.1215
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0579	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0032	0.5
Echinococcus multilocularis	expressed protein	0.0058	0.0163	0.0062
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0158	0.0579	0.0492
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0216	0.0819	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0114	0.008
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0103	0.0064
Leishmania major	hypothetical protein, conserved	0.0043	0.0103	0.1307
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0103	1
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0032	0.0338
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0032	0.0338
Echinococcus multilocularis	geminin	0.0168	0.0618	0.0533
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0114	0.008
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0103	0.0099
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0103	0.0099
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0103	0.0962
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0103	0.0962
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0004	0.0041
Onchocerca volvulus		0.0058	0.0163	0.2401
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0114	0.0199
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0032	0.0338
Toxoplasma gondii	hypothetical protein	0.0158	0.0579	1
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0158	0.0579	0.9229
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0103	0.0099
Leishmania major	glutaminyl cyclase, putative	0.0158	0.0579	1
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0158	0.0579	0.9229
Mycobacterium ulcerans	lipase LipD	0.0043	0.0103	0.1215
Schistosoma mansoni	hypothetical protein	0.0168	0.0618	0.0881
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0579	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0032	0.5
Brugia malayi	PA domain containing protein	0.0058	0.0163	0.2401
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0063	0.0568
Schistosoma mansoni	hypothetical protein	0.0168	0.0618	0.0881
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0128	0.0123
Echinococcus multilocularis	er degradation enhancing alpha mannosidase er degradation enhancer mannosidase alpha	0.0058	0.0163	0.0062
Brugia malayi	leucyl aminopeptidase	0.0158	0.0579	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0103	0.1215
Brugia malayi	beta-lactamase family protein	0.0043	0.0103	0.1307
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0158	0.0579	1
Schistosoma mansoni	nicalin (M28 family)	0.0158	0.0579	0.0818
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0063	0.0059
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0158	0.0579	0.0492
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0158	0.0579	0.0818
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0158	0.0579	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0103	0.1307
Onchocerca volvulus	Fxna peptidase homolog	0.0158	0.0579	1
Onchocerca volvulus	Putative zinc finger protein	0.0058	0.0163	0.2401
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0103	0.0962
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0103	0.0962
Trichomonas vaginalis	conserved hypothetical protein	0.0158	0.0579	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0103	0.0962
Echinococcus granulosus	expressed protein	0.0058	0.0163	0.1162
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0004	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0032	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0032	0.0028
Echinococcus granulosus	e3 ubiquitin protein ligase RNF13	0.0058	0.0163	0.1162
Schistosoma mansoni	zinc finger protein	0.0058	0.0163	0.0159
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0032	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0032	0.0338
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0004	0.5
Toxoplasma gondii	hypothetical protein	0.0058	0.0163	0.1259
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0103	0.1215
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0032	0.0338
Loa Loa (eye worm)	PA domain-containing protein	0.0058	0.0163	0.0159
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0032	0.0297
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0216	0.0819	0.7619
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.1555	0.6369	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0103	0.0099
Onchocerca volvulus	Fxna peptidase homolog	0.0158	0.0579	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0103	0.1307
Onchocerca volvulus		0.0043	0.0103	0.1307
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.2374	0.976	1
Trypanosoma brucei	PA domain containing protein, putative	0.0058	0.0163	0.1259
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0158	0.0579	0.0818
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0103	0.0962

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	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: CHEMBL1514051
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 782054