TDR Targets

Basic information

Technical information

TDR Targets ID: 1429601
Name: acetic acid; 5-acetyl-4-(1,3-benzodioxol-5-yl )-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
MW: 396.393 | Formula: C21H20N2O6
H donors: 3 H acceptors: 4 LogP: 1.71 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1NC(c2ccc3c(c2)OCO3)C(=C(N1)c1ccccc1)C(=O)C.CC(=O)O
InChi: 1S/C19H16N2O4.C2H4O2/c1-11(22)16-17(12-5-3-2-4-6-12)20-19(23)21-18(16)13-7-8-14-15(9-13)25-10-24-14;1-2(3)4/h2-9,18H,10H2,1H3,(H2,20,21,23);1H3,(H,3,4)
InChiKey: QYPOCDKRVLBMOP-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-(1,3-benzodioxol-5-yl)-5-ethanoyl-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one; ethanoic acid
5-acetyl-4-(1,3-benzodioxol-5-yl)-6-phenyl-3,4-dihydro-2(1H)-pyrimidinone acetate
MLS001000740
SMR000498067

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Brugia malayi	NADH-dependent xylose reductase	0.0081	0.1565	0.2616
Trichomonas vaginalis	conserved hypothetical protein	0.0081	0.1565	0.2788
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0081	0.1565	0.2613
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Onchocerca volvulus		0.0279	0.5615	1
Schistosoma mansoni	hypothetical protein	0.0205	0.4092	0.4083
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Echinococcus granulosus	aldo keto reductase	0.0279	0.5615	0.5576
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0132
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Loa Loa (eye worm)	oxidoreductase	0.0279	0.5615	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0081	0.1565	0.1489
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0279	0.5615	0.5576
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0279	0.5615	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Toxoplasma gondii	aldose reductase, putative	0.0279	0.5615	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0132
Entamoeba histolytica	aldose reductase, putative	0.0279	0.5615	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0279	0.5615	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0081	0.1565	0.5
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0081	0.1565	0.071
Schistosoma mansoni	pol-related	0.0279	0.5615	0.5608
Entamoeba histolytica	aldose reductase, putative	0.0279	0.5615	1
Echinococcus multilocularis	aldo keto reductase	0.0279	0.5615	0.5576
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0132
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0074	0.0132
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0133	0.0044
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0279	0.5615	0.5576
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0279	0.5615	0.5576
Leishmania major	aldo-keto reductase-like protein	0.0279	0.5615	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0279	0.5615	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0132
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0279	0.5615	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0081	0.1565	0.2788
Trichomonas vaginalis	aldo/keto reductase, putative	0.0279	0.5615	1
Giardia lamblia	Aldose reductase	0.0279	0.5615	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0279	0.5615	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0132
Onchocerca volvulus		0.0279	0.5615	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Loa Loa (eye worm)	oxidoreductase	0.0279	0.5615	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0279	0.5615	1
Leishmania major	prostaglandin f synthase, putative	0.0279	0.5615	1
Echinococcus granulosus	hypothetical protein	0.0279	0.5615	0.5576
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0132
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0132
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0132
Echinococcus granulosus	cpg binding protein	0.0037	0.0662	0.0578
Trichomonas vaginalis	aldo-keto reductase, putative	0.0081	0.1565	0.2788
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Schistosoma mansoni	cpg binding protein	0.0037	0.0662	0.0648
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0081	0.1565	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0279	0.5615	1
Echinococcus granulosus	geminin	0.0205	0.4092	0.4039
Onchocerca volvulus		0.0279	0.5615	1
Giardia lamblia	Aldose reductase	0.0279	0.5615	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0132
Echinococcus multilocularis	dnaJ subfamily B	0.0494	1	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0662	0.0648
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1416	0.1403
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0132
Trichomonas vaginalis	helicase, putative	0.0008	0.0074	0.0132
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0622	0.0892
Echinococcus granulosus	voltage gated potassium channel subunit	0.0081	0.1565	0.1489
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0132
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Onchocerca volvulus		0.0279	0.5615	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0622	0.0897
Trichomonas vaginalis	aldo-keto reductase, putative	0.0081	0.1565	0.2788
Trypanosoma cruzi	aldo-keto reductase	0.0279	0.5615	1
Mycobacterium leprae	Conserved hypothetical protein	0.0198	0.3964	0.5922
Entamoeba histolytica	aldose reductase, putative	0.0279	0.5615	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0132
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0081	0.1565	0.2616
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Echinococcus multilocularis	aldo keto reductase	0.0279	0.5615	0.5576
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0279	0.5615	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Echinococcus granulosus	aldehyde reductase	0.0198	0.3964	0.3909
Trypanosoma cruzi	aldo/keto reductase, putative	0.0279	0.5615	1
Schistosoma mansoni	hypothetical protein	0.0494	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Echinococcus granulosus	aldo keto reductase	0.0279	0.5615	0.5576
Schistosoma mansoni	aldo-keto reductase	0.0279	0.5615	0.5608
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Schistosoma mansoni	aldo-keto reductase	0.0279	0.5615	0.5608
Onchocerca volvulus		0.0279	0.5615	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0279	0.5615	1
Loa Loa (eye worm)	oxidoreductase	0.0279	0.5615	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0132
Schistosoma mansoni	potassium channel beta	0.0081	0.1565	0.1552
Trichomonas vaginalis	aldo/keto reductase, putative	0.0279	0.5615	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0133	0.0044
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0279	0.5615	0.5576
Schistosoma mansoni	cpg binding protein	0.0035	0.0622	0.0608
Mycobacterium ulcerans	oxidoreductase	0.0279	0.5615	1
Echinococcus multilocularis	aldo keto reductase	0.0279	0.5615	0.5576
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0279	0.5615	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0132
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Plasmodium vivax	aldehyde reductase, putative	0.0081	0.1565	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0279	0.5615	1
Echinococcus multilocularis	aldehyde reductase	0.0198	0.3964	0.3909
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0279	0.5615	1
Loa Loa (eye worm)	oxidoreductase	0.0279	0.5615	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0279	0.5615	1
Loa Loa (eye worm)	hypothetical protein	0.0279	0.5615	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0279	0.5615	0.5576
Toxoplasma gondii	aldo-keto reductase	0.0081	0.1565	0.071
Loa Loa (eye worm)	oxidoreductase	0.0279	0.5615	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0279	0.5615	1
Onchocerca volvulus		0.0081	0.1565	0.1889
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0279	0.5615	0.5576
Echinococcus granulosus	aldo keto reductase	0.0279	0.5615	0.5576
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0279	0.5615	0.5576
Echinococcus multilocularis	aldo keto reductase	0.0279	0.5615	0.5576
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0081	0.1565	0.2788
Schistosoma mansoni	hypothetical protein	0.0205	0.4092	0.4083
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0279	0.5615	0.5576
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0081	0.1565	0.1489
Trypanosoma brucei	prostaglandin f synthase	0.0279	0.5615	1
Onchocerca volvulus		0.0279	0.5615	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0132
Echinococcus multilocularis	geminin	0.0205	0.4092	0.4039
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0279	0.5615	0.5576
Echinococcus multilocularis	cpg binding protein	0.0037	0.0662	0.0578
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0279	0.5615	0.5576
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0081	0.1565	0.071
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0074	0.0132
Plasmodium falciparum	aldehyde reductase, putative	0.0081	0.1565	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.009	0.0074

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1578013

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1429601