TDR Targets

Basic information

Technical information

TDR Targets ID: 1404225
Name: 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-p henylethyl)acetamide
MW: 324.374 | Formula: C19H20N2O3
H donors: 1 H acceptors: 2 LogP: 2.76 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CN1C(=O)C(C)Oc2c1cccc2)NCCc1ccccc1
InChi: 1S/C19H20N2O3/c1-14-19(23)21(16-9-5-6-10-17(16)24-14)13-18(22)20-12-11-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,20,22)
InChiKey: LEOHWYFNZITAAY-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

2-(3-keto-2-methyl-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)ethanamide
SMR000007320
ASN 06911935
MLS000074251
2-(2-Methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-phenethyl-acetamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570

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
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0132	0.7333	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0137	0.0137
Entamoeba histolytica	aldose reductase, putative	0.0132	0.7333	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.167	0.1554
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0132	0.7333	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0132	0.7333	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0132	0.7333	0.5
Onchocerca volvulus		0.0132	0.7333	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.1058	0.1058
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0132	0.7333	0.7296
Toxoplasma gondii	aldo-keto reductase	0.0132	0.7333	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.21	0.2469
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0132	0.7333	0.7296
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.167	0.213
Leishmania major	prostaglandin f synthase, putative	0.0132	0.7333	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0385	0.0525
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.7093	0.7093
Echinococcus multilocularis	aldo keto reductase	0.0132	0.7333	0.7296
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.167	0.1554
Echinococcus multilocularis	aldo keto reductase	0.0132	0.7333	0.7296
Loa Loa (eye worm)	RNA binding protein	0.0128	0.7093	0.9666
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0565	0.0434
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0385	0.0525
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0132	0.7333	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1058	0.0969
Trypanosoma brucei	prostaglandin f synthase	0.0132	0.7333	1
Mycobacterium ulcerans	hypothetical protein	0.0132	0.7333	0.5
Brugia malayi	Bromodomain containing protein	0.0046	0.1793	0.2027
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0132	0.7333	0.7296
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.1609	0.1492
Loa Loa (eye worm)	hypothetical protein	0.0132	0.7333	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0137	0.0137
Echinococcus multilocularis	aldo keto reductase	0.0132	0.7333	0.7296
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Echinococcus granulosus	aldo keto reductase	0.0132	0.7333	0.7296
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.167	0.185
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0132	0.7333	0.7296
Onchocerca volvulus		0.0132	0.7333	0.5
Echinococcus granulosus	aldo keto reductase	0.0132	0.7333	0.7296
Trypanosoma cruzi	aldo/keto reductase, putative	0.0132	0.7333	1
Trypanosoma cruzi	aldo-keto reductase	0.0132	0.7333	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0132	0.7333	0.7296
Mycobacterium ulcerans	oxidoreductase	0.0132	0.7333	0.5
Echinococcus granulosus	aldo keto reductase	0.0132	0.7333	0.7296
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0132	0.7333	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.167	0.167
Loa Loa (eye worm)	oxidoreductase	0.0132	0.7333	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.3462	0.3371
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Echinococcus granulosus	hypothetical protein	0.0132	0.7333	0.7296
Loa Loa (eye worm)	hypothetical protein	0.0051	0.21	0.2728
Echinococcus multilocularis	aldo keto reductase	0.0132	0.7333	0.7296
Entamoeba histolytica	aldose reductase, putative	0.0132	0.7333	0.5
Toxoplasma gondii	aldose reductase, putative	0.0132	0.7333	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0565	0.0434
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0132	0.7333	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Trichomonas vaginalis	aldo/keto reductase, putative	0.0132	0.7333	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0132	0.7333	0.7296
Schistosoma mansoni	hypothetical protein	0.0025	0.0416	0.0416
Mycobacterium tuberculosis	Probable oxidoreductase	0.0132	0.7333	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.3462	0.3371
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.21	0.2469
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.7093	0.7093
Trypanosoma brucei	aldo-keto reductase, putative	0.0132	0.7333	1
Schistosoma mansoni	bromodomain containing protein	0.0076	0.3741	0.3741
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1983	0.2566
Loa Loa (eye worm)	TAR-binding protein	0.0128	0.7093	0.9666
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0132	0.7333	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.167	0.167
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1058	0.128
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0128	0.7093	0.9666
Giardia lamblia	Aldose reductase	0.0132	0.7333	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2132	0.2773
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0132	0.7333	0.7296
Leishmania major	aldo-keto reductase-like protein	0.0132	0.7333	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.167	0.1554
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0132	0.7333	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Entamoeba histolytica	aldose reductase, putative	0.0132	0.7333	0.5
Plasmodium falciparum	aldo-keto reductase, putative	0.0132	0.7333	1
Onchocerca volvulus		0.0132	0.7333	0.5
Loa Loa (eye worm)	oxidoreductase	0.0132	0.7333	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.6279	0.8535
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0385	0.0525
Mycobacterium leprae	Possible oxidoreductase	0.0132	0.7333	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0128	0.7093	0.7053
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0132	0.7333	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.1609	0.1492
Echinococcus granulosus	zinc finger protein	0.0024	0.0333	0.0199
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0137	0.0137
Brugia malayi	PHD-finger family protein	0.003	0.0749	0.0525
Loa Loa (eye worm)	oxidoreductase	0.0132	0.7333	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0132	0.7333	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0132	0.7333	0.7296
Mycobacterium tuberculosis	Conserved protein	0.0132	0.7333	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0565	0.0565
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.6279	0.8535
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0132	0.7333	0.5
Echinococcus granulosus	tar DNA binding protein	0.0128	0.7093	0.7053
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Schistosoma mansoni	aldo-keto reductase	0.0132	0.7333	0.7333
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0132	0.7333	0.5
Schistosoma mansoni	zinc finger protein	0.0024	0.0333	0.0333
Leishmania major	hypothetical protein, conserved	0.0024	0.0385	0.0525
Trypanosoma brucei	aldo/keto reductase, putative	0.0132	0.7333	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0132	0.7333	0.5
Loa Loa (eye worm)	oxidoreductase	0.0132	0.7333	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.167	0.167
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Giardia lamblia	Aldose reductase	0.0132	0.7333	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0132	0.7333	0.5
Onchocerca volvulus		0.0132	0.7333	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Plasmodium falciparum	aldehyde reductase, putative	0.0132	0.7333	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1799	0.2309
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Schistosoma mansoni	aldo-keto reductase	0.0132	0.7333	0.7333
Brugia malayi	RNA binding protein	0.0128	0.7093	0.9654
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.0416	0.0388
Echinococcus multilocularis	zinc finger protein	0.0024	0.0333	0.0199
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0132	0.7333	1
Loa Loa (eye worm)	oxidoreductase	0.0132	0.7333	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0132	0.7333	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0385	0.0345
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Loa Loa (eye worm)	hypothetical protein	0.0085	0.4321	0.5814
Brugia malayi	RNA recognition motif domain containing protein	0.0128	0.7093	0.9654
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.7093	0.7093
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.21	0.2728
Brugia malayi	Bromodomain containing protein	0.0091	0.4655	0.6145
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0132	0.7333	0.7296
Schistosoma mansoni	potassium channel beta	0.0132	0.7333	0.7333
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Onchocerca volvulus		0.0132	0.7333	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.7093	0.7093
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0132	0.7333	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0132	0.7333	0.7296
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Echinococcus granulosus	voltage gated potassium channel subunit	0.0132	0.7333	0.7296
Schistosoma mansoni	pol-related	0.0132	0.7333	0.7333
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0132	0.7333	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Brugia malayi	MH2 domain containing protein	0.0116	0.6279	0.8482
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0132	0.7333	0.5
Onchocerca volvulus		0.0132	0.7333	0.5
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0132	0.7333	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.167	0.1554
Plasmodium vivax	aldehyde reductase, putative	0.0132	0.7333	1
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0185	0.0066
Onchocerca volvulus		0.0132	0.7333	0.5
Brugia malayi	TAR-binding protein	0.0128	0.7093	0.9654
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.7093	0.7093
Trypanosoma cruzi	aldo/keto reductase, putative	0.0132	0.7333	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0132	0.7333	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0132	0.7333	0.7296
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0132	0.7333	0.5
Brugia malayi	NADH-dependent xylose reductase	0.0132	0.7333	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 39.8107 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)	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

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1562680

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 1404225