TDR Targets

Basic information

Technical information

TDR Targets ID: 828768
Name: N-(3-acetylphenyl)-2-(6-methyl-3-oxo-4H-1,4-b enzoxazin-2-yl)acetamide
MW: 338.357 | Formula: C19H18N2O4
H donors: 2 H acceptors: 3 LogP: 1.76 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CC1Oc2ccc(cc2NC1=O)C)Nc1cccc(c1)C(=O)C
InChi: 1S/C19H18N2O4/c1-11-6-7-16-15(8-11)21-19(24)17(25-16)10-18(23)20-14-5-3-4-13(9-14)12(2)22/h3-9,17H,10H2,1-2H3,(H,20,23)(H,21,24)
InChiKey: FBXNRVSAPJHKQZ-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

N-(3-acetylphenyl)-2-(3-keto-6-methyl-4H-1,4-benzoxazin-2-yl)acetamide
N-(3-ethanoylphenyl)-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)ethanamide
MLS000119438
SMR000096359

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	aldehyde dehydrogenase 1 family, member A1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania infantum	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Neospora caninum	hypothetical protein	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania donovani	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania braziliensis	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Retinal dehydrogenase 1, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Toxoplasma gondii	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania mexicana	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1	aldehyde dehydrogenase 1 family, member A1	501 aa	456 aa	33.3 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0725	0.3037	0.5484
Echinococcus multilocularis	endoplasmin	0.0743	0.3201	0.3201
Brugia malayi	heat shock protein 90	0.1007	0.5538	0.5538
Echinococcus granulosus	heat shock protein	0.1007	0.5538	0.5538
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Trichomonas vaginalis	heat shock protein, putative	0.0743	0.3201	0.578
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0743	0.3201	0.5
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Plasmodium falciparum	endoplasmin, putative	0.0646	0.2337	0.422
Trichomonas vaginalis	endoplasmin, putative	0.0646	0.2337	0.422
Trypanosoma brucei	heat shock protein 90, putative	0.1007	0.5538	0.5538
Trichomonas vaginalis	heat shock protein, putative	0.1007	0.5538	1
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0743	0.3201	0.5
Trypanosoma brucei	heat shock protein, putative	0.1007	0.5538	0.5538
Trypanosoma cruzi	heat shock protein 90, putative	0.0625	0.2146	0.2146
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Entamoeba histolytica	heat shock protein 90, putative	0.1007	0.5538	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0743	0.3201	0.3201
Trypanosoma brucei	heat shock protein, putative	0.1007	0.5538	0.5538
Trypanosoma brucei	heat shock protein, putative	0.1007	0.5538	0.5538
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Trypanosoma brucei	heat shock protein, putative	0.1007	0.5538	0.5538
Toxoplasma gondii	heat shock protein HSP90	0.1007	0.5538	1
Plasmodium falciparum	heat shock protein 90	0.1007	0.5538	1
Trichomonas vaginalis	heat shock protein, putative	0.0646	0.2337	0.422
Echinococcus multilocularis	heat shock protein	0.1007	0.5538	0.5538
Trichomonas vaginalis	heat shock protein, putative	0.0743	0.3201	0.578
Schistosoma mansoni	heat shock protein	0.1007	0.5538	0.5538
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.151	1	1
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Echinococcus granulosus	heat shock protein 90	0.1007	0.5538	0.5538
Trypanosoma brucei	heat shock protein, putative	0.1007	0.5538	0.5538
Trypanosoma cruzi	heat shock protein 90, putative	0.1007	0.5538	0.5538
Brugia malayi	Endoplasmin precursor	0.1007	0.5538	0.5538
Echinococcus granulosus	heat shock protein 90	0.0743	0.3201	0.3201
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.151	1	1
Toxoplasma gondii	heat shock protein 90, putative	0.1007	0.5538	1
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0461	0.07	0.07
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0461	0.07	0.07
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0383	0	0.5
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Schistosoma mansoni	pyruvate dehydrogenase	0.1247	0.7663	0.7663
Loa Loa (eye worm)	heat shock protein 90	0.1007	0.5538	0.5538
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Trichomonas vaginalis	heat shock protein, putative	0.0743	0.3201	0.578
Trypanosoma cruzi	heat shock protein 85, putative	0.1007	0.5538	0.5538
Loa Loa (eye worm)	hypothetical protein	0.151	1	1
Echinococcus multilocularis	heat shock protein 90	0.0743	0.3201	0.3201
Echinococcus multilocularis	heat shock protein 90	0.1007	0.5538	0.5538
Schistosoma mansoni	endoplasmin	0.1007	0.5538	0.5538
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0743	0.3201	0.3201
Treponema pallidum	heat shock protein 90	0.0743	0.3201	0.5
Entamoeba histolytica	heat shock protein 90, putative	0.1007	0.5538	1
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Mycobacterium ulcerans	heat shock protein 90	0.0743	0.3201	0.5
Trypanosoma cruzi	heat shock protein 90, putative	0.0743	0.3201	0.3201
Trypanosoma brucei	heat shock protein 90, putative	0.1007	0.5538	0.5538
Schistosoma mansoni	pyruvate dehydrogenase	0.151	1	1
Schistosoma mansoni	heat shock protein	0.1007	0.5538	0.5538
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.151	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.1007	0.5538	0.5538
Trypanosoma cruzi	heat shock protein 85, putative	0.0743	0.3201	0.3201
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Trypanosoma cruzi	Heat shock protein 83, putative	0.1007	0.5538	0.5538
Loa Loa (eye worm)	endoplasmin	0.1007	0.5538	0.5538
Trypanosoma brucei	heat shock protein, putative	0.1007	0.5538	0.5538
Trypanosoma brucei	heat shock protein, putative	0.1007	0.5538	0.5538
Trypanosoma cruzi	heat shock protein 85, putative	0.1007	0.5538	0.5538
Giardia lamblia	Heat shock protein HSP 90-alpha	0.1007	0.5538	1
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Schistosoma mansoni	endoplasmin	0.1007	0.5538	0.5538
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Trypanosoma brucei	Heat shock protein 83, putative	0.1007	0.5538	0.5538
Echinococcus granulosus	endoplasmin	0.0743	0.3201	0.3201
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0743	0.3201	0.5
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.151	1	1
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0461	0.07	0.07
Trypanosoma brucei	heat shock protein, putative	0.1007	0.5538	0.5538
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538
Schistosoma mansoni	pyruvate dehydrogenase	0.1247	0.7663	0.7663
Leishmania major	developmentally regulated phosphoprotein-like protein	0.151	1	1
Plasmodium vivax	endoplasmin, putative	0.1007	0.5538	1
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0461	0.07	0.1264
Trypanosoma brucei	developmentally regulated phosphoprotein	0.151	1	1
Plasmodium vivax	heat shock protein 86, putative	0.1007	0.5538	1
Leishmania major	heat shock protein 83-1	0.1007	0.5538	0.5538

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 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

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: CHEMBL1390668
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 828768