TDR Targets

Basic information

Technical information

TDR Targets ID: 1327834
Name: N-(3-ethoxypropyl)-2-(6-methyl-3-oxo-4H-1,4-b enzoxazin-2-yl)acetamide
MW: 306.357 | Formula: C16H22N2O4
H donors: 2 H acceptors: 2 LogP: 1.1 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOCCCNC(=O)CC1Oc2ccc(cc2NC1=O)C
InChi: 1S/C16H22N2O4/c1-3-21-8-4-7-17-15(19)10-14-16(20)18-12-9-11(2)5-6-13(12)22-14/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,17,19)(H,18,20)
InChiKey: NNSKWFGUHOVKQN-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-ethoxypropyl)-2-(3-keto-6-methyl-4H-1,4-benzoxazin-2-yl)acetamide
N-(3-ethoxypropyl)-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)ethanamide
MLS000119444
SMR000096365

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
Loa Loa (eye worm)	nuclear factor I	0.0042	0.0075	0.0075
Trypanosoma brucei	polo-like protein kinase	0.0687	0.6034	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0088	0.0088
Echinococcus multilocularis	citrate lyase subunit beta protein	0.005	0.0152	0.0252
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0095	0.0157
Onchocerca volvulus		0.0038	0.0035	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0781	0.691	0.691
Schistosoma mansoni	hypothetical protein	0.0164	0.12	0.1988
Echinococcus granulosus	geminin	0.0164	0.12	0.1988
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0095	0.0095
Echinococcus multilocularis	geminin	0.0164	0.12	0.1988
Onchocerca volvulus		0.0043	0.0088	0.0127
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0507	0.4371	0.4371
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0687	0.6034	1
Echinococcus granulosus	smad	0.0076	0.0389	0.0644
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0482	0.4139	0.6859
Schistosoma mansoni	hypothetical protein	0.0164	0.12	0.1988
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0075	0.0075
Mycobacterium tuberculosis	Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase)	0.005	0.0152	0.0295
Schistosoma mansoni	kinase	0.0349	0.2912	0.4826
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0327	0.2714	0.4497
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0076	0.0389	0.0644
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0118	0.0774	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0088	0.0146
Brugia malayi	hypothetical protein	0.0482	0.4139	0.4139
Echinococcus multilocularis	disco interacting protein 2	0.0038	0.0035	0.0059
Brugia malayi	serine/threonine-protein kinase plk-2	0.0687	0.6034	0.6034
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.005	0.0152	0.0108
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0327	0.2714	0.4497
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0095	0.0157
Schistosoma mansoni	tar DNA-binding protein	0.0396	0.3347	0.5546
Schistosoma mansoni	tar DNA-binding protein	0.0396	0.3347	0.5546
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0118	0.0774	0.1282
Brugia malayi	Isocitrate dehydrogenase	0.0118	0.0774	0.0774
Schistosoma mansoni	glutaminase	0.0568	0.4938	0.8184
Schistosoma mansoni	smad1 5 8 and	0.0076	0.0389	0.0644
Echinococcus multilocularis	GPCR, family 2	0.016	0.1168	0.1936
Brugia malayi	Pip kinase protein 2	0.0327	0.2714	0.2714
Trichomonas vaginalis	Citrate lyase beta chain, putative	0.005	0.0152	0.0108
Brugia malayi	Latrophilin receptor protein 2	0.016	0.1168	0.1168
Brugia malayi	MH1 domain containing protein	0.0076	0.0389	0.0389
Trypanosoma brucei	hypothetical protein, conserved	0.0438	0.3732	0.6129
Echinococcus granulosus	tar DNA binding protein	0.0396	0.3347	0.5546
Schistosoma mansoni	smad	0.0076	0.0389	0.0644
Echinococcus multilocularis	tar DNA binding protein	0.0396	0.3347	0.5546
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0088	0.0088
Toxoplasma gondii	isocitrate dehydrogenase	0.0118	0.0774	1
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0327	0.2714	0.4497
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0118	0.0774	0.1153
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0687	0.6034	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0088	0.0088
Plasmodium vivax	ataxin-2 like protein, putative	0.0054	0.0181	0.1355
Brugia malayi	Smad1	0.0076	0.0389	0.0389
Schistosoma mansoni	tar DNA-binding protein	0.0396	0.3347	0.5546
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.005	0.0152	0.0132
Trichomonas vaginalis	CAMK family protein kinase	0.0687	0.6034	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0054	0.0181	0.1355
Giardia lamblia	Kinase, PLK	0.0687	0.6034	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0095	0.0157
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.016	0.1168	0.1168
Schistosoma mansoni	Smad4	0.0076	0.0389	0.0644
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0083	0.0454	0.4601
Leishmania major	hypothetical protein, conserved	0.0054	0.0181	0.0156
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0118	0.0774	0.0774
Toxoplasma gondii	hypothetical protein	0.0083	0.0454	0.5333
Trypanosoma cruzi	hypothetical protein, conserved	0.0438	0.3732	0.6129
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0118	0.0774	0.1282
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0088	0.0088
Loa Loa (eye worm)	Smad1	0.0076	0.0389	0.0389
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0088	0.5
Schistosoma mansoni	hypothetical protein	0.0482	0.4139	0.6859
Loa Loa (eye worm)	TAR-binding protein	0.0396	0.3347	0.3347
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0088	0.0146
Loa Loa (eye worm)	latrophilin receptor protein 2	0.016	0.1168	0.1168
Trypanosoma brucei	PAB1-binding protein , putative	0.0054	0.0181	0.0156
Brugia malayi	RNA binding protein	0.0396	0.3347	0.3347
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0088	0.0088
Schistosoma mansoni	hypothetical protein	0.016	0.1168	0.1936
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0118	0.0774	0.1153
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0687	0.6034	1
Brugia malayi	MH1 domain containing protein	0.0076	0.0389	0.0389
Trichomonas vaginalis	CAMK family protein kinase	0.0687	0.6034	1
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0088	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0507	0.4371	0.4371
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.005	0.0152	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0035	0.0035
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0396	0.3347	0.3347
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0076	0.0389	0.0644
Trypanosoma cruzi	hypothetical protein, conserved	0.0438	0.3732	0.6129
Trichomonas vaginalis	CAMK family protein kinase	0.0687	0.6034	1
Schistosoma mansoni	hypothetical protein	0.016	0.1168	0.1936
Loa Loa (eye worm)	glutaminase 2	0.0568	0.4938	0.4938
Loa Loa (eye worm)	MH2 domain-containing protein	0.0076	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0088	0.0088
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.2255	1
Loa Loa (eye worm)	glutaminase	0.0568	0.4938	0.4938
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0327	0.2714	0.4497
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0118	0.0774	0.1153
Brugia malayi	glutaminase DH11.1	0.0568	0.4938	0.4938
Brugia malayi	hypothetical protein	0.0035	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0346	0.2888	0.2888
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.016	0.1168	0.1936
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0687	0.6034	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0088	0.0088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0095	0.0157
Leishmania major	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.005	0.0152	0.0108
Brugia malayi	hypothetical protein	0.0054	0.0181	0.0181
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.016	0.1168	0.1936
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0076	0.0389	0.0644
Schistosoma mansoni	hypothetical protein	0.016	0.1168	0.1936
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0118	0.0774	0.3165
Loa Loa (eye worm)	pip kinase 2	0.0327	0.2714	0.2714
Schistosoma mansoni	tar DNA-binding protein	0.0396	0.3347	0.5546
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0076	0.0389	0.0644
Echinococcus granulosus	disco interacting protein 2	0.0038	0.0035	0.0059
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0095	0.0157
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0507	0.4371	0.4371
Echinococcus multilocularis	isocitrate dehydrogenase	0.0118	0.0774	0.1282
Onchocerca volvulus		0.0327	0.2714	0.3927
Brugia malayi	MH2 domain containing protein	0.0076	0.0389	0.0389
Brugia malayi	MH1 domain containing protein	0.0042	0.0075	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0327	0.2714	0.2714
Trichomonas vaginalis	CAMK family protein kinase	0.0687	0.6034	1
Schistosoma mansoni	serine/threonine protein kinase	0.0687	0.6034	1
Echinococcus granulosus	Smad4	0.0076	0.0389	0.0644
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0088	0.0146
Onchocerca volvulus		0.0781	0.691	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0088	0.0088
Brugia malayi	MH2 domain containing protein	0.0076	0.0389	0.0389
Schistosoma mansoni	tar DNA-binding protein	0.0396	0.3347	0.5546
Echinococcus multilocularis	smad	0.0076	0.0389	0.0644
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0687	0.6034	0.6034
Brugia malayi	TAR-binding protein	0.0396	0.3347	0.3347
Schistosoma mansoni	hypothetical protein	0.016	0.1168	0.1936
Schistosoma mansoni	transcription factor LCR-F1	0.0482	0.4139	0.6859
Schistosoma mansoni	hypothetical protein	0.0346	0.2888	0.4787
Trypanosoma cruzi	PAB1-binding protein , putative	0.0054	0.0181	0.0156
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0088	0.0146
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.016	0.1168	0.1936
Mycobacterium ulcerans	hypothetical protein	0.005	0.0152	0.0132
Brugia malayi	beta-lactamase	0.0043	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0507	0.4371	0.4371
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0118	0.0774	0.1282
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0095	0.0095
Brugia malayi	beta-lactamase family protein	0.0043	0.0088	0.0088
Onchocerca volvulus		0.0043	0.0088	0.0127
Loa Loa (eye worm)	MH2 domain-containing protein	0.1115	1	1
Echinococcus multilocularis	Smad4	0.0076	0.0389	0.0644
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0118	0.0774	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0118	0.0774	0.1282
Loa Loa (eye worm)	MH1 domain-containing protein	0.0076	0.0389	0.0389
Brugia malayi	hypothetical protein	0.0781	0.691	0.691
Loa Loa (eye worm)	RNA binding protein	0.0396	0.3347	0.3347
Trypanosoma cruzi	PAB1-binding protein , putative	0.0054	0.0181	0.0156
Schistosoma mansoni	smad1 5 8 and	0.0076	0.0389	0.0644
Trichomonas vaginalis	CAMK family protein kinase	0.034	0.2829	0.4609
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0095	0.0157
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.016	0.1168	0.1936
Schistosoma mansoni	disco-interacting protein 2 (dip2)	0.0038	0.0035	0.0059
Schistosoma mansoni	smad1 5 8 and	0.0076	0.0389	0.0644
Trypanosoma cruzi	polo-like protein kinase, putative	0.0687	0.6034	1
Trichomonas vaginalis	CAMK family protein kinase	0.0687	0.6034	1
Echinococcus granulosus	GPCR family 2	0.016	0.1168	0.1936
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0482	0.4139	0.6859
Trichomonas vaginalis	CAMK family protein kinase	0.0687	0.6034	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0118	0.0774	0.1153
Brugia malayi	latrophilin 2 splice variant baaae	0.0346	0.2888	0.2888
Mycobacterium ulcerans	citrate lyase beta subunit, CitE_2	0.005	0.0152	0.0132
Echinococcus granulosus	mothers against decapentaplegic 5	0.0076	0.0389	0.0644
Brugia malayi	RNA recognition motif domain containing protein	0.0396	0.3347	0.3347
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0088	0.0088
Echinococcus granulosus	citrate lyase subunit beta protein	0.005	0.0152	0.0252
Mycobacterium ulcerans	glutaminase	0.0568	0.4938	1
Trichomonas vaginalis	glutaminase, putative	0.0568	0.4938	0.8157
Brugia malayi	isocitrate dehydrogenase	0.0118	0.0774	0.0774
Trichomonas vaginalis	CAMK family protein kinase	0.0687	0.6034	1
Mycobacterium tuberculosis	Conserved protein	0.005	0.0152	0.0295
Leishmania major	hypothetical protein, conserved	0.0438	0.3732	0.6129
Brugia malayi	MH1 domain containing protein	0.0042	0.0075	0.0075
Trypanosoma cruzi	polo-like protein kinase, putative	0.0687	0.6034	1
Onchocerca volvulus		0.0043	0.0088	0.0127
Loa Loa (eye worm)	hypothetical protein	0.016	0.1168	0.1168
Mycobacterium ulcerans	hypothetical protein	0.005	0.0152	0.0132
Loa Loa (eye worm)	transcription factor SMAD2	0.1115	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.034	0.2829	0.4609
Brugia malayi	Disco-interacting protein 2 homolog	0.0038	0.0035	0.0035
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0118	0.0774	0.1282
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0118	0.0774	0.1282
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0095	0.0157
Toxoplasma gondii	isocitrate dehydrogenase	0.0118	0.0774	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0088	0.0088
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.005	0.0152	0.0132
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0118	0.0774	0.1153
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0181	0.0181
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0687	0.6034	0.8733

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1.2589 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)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1471759

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1327834