TDR Targets

Basic information

Technical information

TDR Targets ID: 1423479
Name: 4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin -3-one
MW: 267.322 | Formula: C17H17NO2
H donors: 0 H acceptors: 1 LogP: 3.28 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(c(c1)CN1C(=O)COc2c1cccc2)C
InChi: 1S/C17H17NO2/c1-12-7-8-13(2)14(9-12)10-18-15-5-3-4-6-16(15)20-11-17(18)19/h3-9H,10-11H2,1-2H3
InChiKey: JUSQAVCIQWKNDT-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-(2,5-dimethylbenzyl)-1,4-benzoxazin-3-one
4-(2,5-Dimethyl-benzyl)-4H-benzo[1,4]oxazin-3-one
ASN 07153611
ZINC01328548

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chromobox homolog 1	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	heterochromatin protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma mansoni	chromobox protein	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus granulosus	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma mansoni	chromobox protein	Get druggable targets OG5_129545	All targets in OG5_129545
Brugia malayi	Heterochromatin protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus granulosus	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus multilocularis	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Onchocerca volvulus	Heterochromatin protein 1 homolog	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma japonicum	Chromobox protein homolog 5, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Theileria parva	hypothetical protein	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129545	All targets in OG5_129545
Onchocerca volvulus		Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus multilocularis	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	PAB1-binding protein , putative	0.0053	0.1591	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.1317	0.2714
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0044	0.1189	0.2064
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0053	0.1605	0.1605
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0024	0.0221	0.0221
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.1317	0.1723
Loa Loa (eye worm)	fatty acid synthase	0.0053	0.1572	0.1572
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.1485	0.3419
Brugia malayi	hypothetical protein	0.0086	0.3132	0.3132
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0053	0.1605	0.4065
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0057	0.176	0.6033
Loa Loa (eye worm)	hypothetical protein	0.003	0.0507	0.0507
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0044	0.115	0.3792
Brugia malayi	chromobox protein homolog 3	0.0047	0.1317	0.1317
Echinococcus granulosus	chromobox protein 1	0.0084	0.3049	0.3049
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0233	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0053	0.1591	0.5
Leishmania major	hypothetical protein, conserved	0.0053	0.1591	0.5
Loa Loa (eye worm)	acyl carrier protein	0.0025	0.0256	0.0256
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0233	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1928	0.1928
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0057	0.176	0.481
Trypanosoma cruzi	PAB1-binding protein , putative	0.0053	0.1591	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.003	0.0527	0.1505
Mycobacterium ulcerans	polyketide synthase	0.0053	0.1605	0.4065
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.1485	0.3419
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0057	0.176	0.481
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.008	0.284	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.3132	0.3132
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.005	0.1441	0.4861
Plasmodium falciparum	ataxin-2 like protein, putative	0.0053	0.1591	0.5
Schistosoma mansoni	hypothetical protein	0.0024	0.0221	0.0221
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0053	0.1605	0.4065
Schistosoma mansoni	eyes absent homolog	0.0086	0.3132	0.3132
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1591	0.1591
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1036	0.1036
Toxoplasma gondii	type I fatty acid synthase, putative	0.0057	0.176	1
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0101	0.3841	0.3841
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0053	0.1605	0.4065
Plasmodium vivax	ataxin-2 like protein, putative	0.0053	0.1591	0.5
Echinococcus granulosus	chromobox protein 1	0.0084	0.3049	0.3049
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0233	1	1
Echinococcus multilocularis	chromobox protein 1	0.0084	0.3049	0.3049
Loa Loa (eye worm)	heterochromatin protein 1	0.0084	0.3049	0.3049
Onchocerca volvulus		0.0093	0.3454	0.944
Loa Loa (eye worm)	hypothetical protein	0.0037	0.084	0.084
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0053	0.1605	0.5463
Loa Loa (eye worm)	hypothetical protein	0.0086	0.3132	0.3132
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0233	1	1
Mycobacterium ulcerans	polyketide synthase	0.0057	0.176	0.481
Brugia malayi	AMP-binding enzyme family protein	0.005	0.1441	0.1441
Toxoplasma gondii	type I fatty acid synthase, putative	0.0038	0.0885	0.3708
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0052	0.1528	0.5182
Onchocerca volvulus		0.005	0.1441	0.2171
Schistosoma mansoni	chromobox protein	0.0084	0.3049	0.3049
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0044	0.1189	0.3934
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1928	0.1928
Brugia malayi	Heterochromatin protein 1	0.0084	0.3049	0.3049
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0038	0.0902	0.288
Brugia malayi	hypothetical protein	0.0053	0.1591	0.1591
Schistosoma mansoni	chromobox protein	0.0084	0.3049	0.3049
Mycobacterium ulcerans	thioesterase	0.0044	0.1189	0.2064
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0043	0.1117	0.172
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1928	0.1928
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0053	0.1605	0.4065
Onchocerca volvulus	Fatty acid synthase homolog	0.0096	0.361	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1317	0.1317
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.3049	1
Mycobacterium leprae	Polyketide synthase Pks13	0.008	0.284	1
Mycobacterium ulcerans	thioesterase TesA	0.0044	0.1189	0.2064
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0052	0.1528	0.5182
Brugia malayi	hypothetical protein	0.0034	0.0711	0.0711
Plasmodium falciparum	ataxin-2 like protein, putative	0.0053	0.1591	0.5
Mycobacterium ulcerans	polyketide synthase Pks13	0.008	0.284	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0233	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1036	0.1036
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.1317	0.2714
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0057	0.176	0.481
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0053	0.1605	0.5463
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0035	0.0728	0.2574
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0043	0.1117	0.172
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0053	0.1605	0.4065
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0057	0.176	0.6033
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0043	0.1117	0.172
Schistosoma mansoni	hypothetical protein	0.0041	0.1036	0.1036
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0233	1	1
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0057	0.176	0.481
Toxoplasma gondii	LsmAD domain-containing protein	0.0053	0.1591	0.878
Loa Loa (eye worm)	hypothetical protein	0.006	0.1928	0.1928
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.005	0.1441	0.1441
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.008	0.284	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.3303	0.3303
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0233	1	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0057	0.176	0.481
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0233	1	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0051	0.1485	0.2329
Echinococcus multilocularis	chromobox protein 1	0.0084	0.3049	0.3049
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0053	0.1605	0.5463
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0053	0.1605	0.4065
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0024	0.0221	0.0221
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.3049	1
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0057	0.176	0.6033

Activities

Activity type	Activity value	Assay description	Source	Reference
AbsAC40_uM (functional)	> 26 uM	PUBCHEM_BIOASSAY: Sustained Induction of HSF-1 Measured in Cell-Based System Using Plate Reader - 2038-07_Activator_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference
EC50 (functional)	> 260 uM	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 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
Potency (functional)	16.5113 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1550185

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1423479