TDR Targets

Basic information

Technical information

TDR Targets ID: 869281
Name: 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sul fonyl]-N-[(4-methylphenyl)methyl]propanamide
MW: 402.464 | Formula: C20H22N2O5S
H donors: 2 H acceptors: 4 LogP: 1.58 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CCS(=O)(=O)c1cc2OCC(=O)Nc2cc1C)NCc1ccc(cc1)C
InChi: 1S/C20H22N2O5S/c1-13-3-5-15(6-4-13)11-21-19(23)7-8-28(25,26)18-10-17-16(9-14(18)2)22-20(24)12-27-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,23)(H,22,24)
InChiKey: RMTKJFYGWJJRGX-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

3-[(3-keto-6-methyl-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-methylbenzyl)propionamide
E511-0075
NCGC00121798-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Brugia malayi	serine/threonine-protein kinase 6	0.0115	0.8054	0.8054
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0041	0.178	0.178
Schistosoma mansoni	protein kinase	0.0115	0.8054	1
Trichomonas vaginalis	CMGC family protein kinase	0.0045	0.2121	0.1399
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0041	0.178	0.1373
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0138	1	1
Toxoplasma gondii	aurora kinase	0.0115	0.8054	1
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0041	0.178	0.1219
Echinococcus granulosus	cyclin dependent kinase 5	0.0045	0.2121	0.0543
Echinococcus multilocularis	cyclin dependent kinase	0.0045	0.2121	0.0543
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0138	1	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0138	1	1
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0045	0.2121	0.1696
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0138	1	1
Onchocerca volvulus		0.0138	1	1
Trichomonas vaginalis	cyclins, putative	0.0043	0.1993	0.126
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0115	0.8054	0.7633
Loa Loa (eye worm)	AUR protein kinase	0.0115	0.8054	0.7958
Trypanosoma cruzi	cdc2-related kinase 3	0.0045	0.2121	0.1696
Echinococcus multilocularis	cyclin dependent kinase 5	0.0045	0.2121	0.0543
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0041	0.178	0.1219
Entamoeba histolytica	cell division protein kinase 2, putative	0.0045	0.2121	0.0415
Plasmodium falciparum	protein kinase 5	0.0045	0.2121	0.1696
Trichomonas vaginalis	AGC family protein kinase	0.0115	0.8054	0.7876
Trypanosoma brucei	mitotic cyclin 6	0.0043	0.1993	0.1517
Trichomonas vaginalis	cyclins, putative	0.0043	0.1993	0.126
Trypanosoma cruzi	cdc2-related kinase 1	0.0045	0.2121	0.1696
Loa Loa (eye worm)	AUR protein kinase	0.0115	0.8054	0.7958
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0043	0.1993	0.1993
Echinococcus multilocularis	cyclin dependent kinase 1	0.0045	0.2121	0.0543
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0138	1	1
Leishmania major	protein kinase, putative	0.0115	0.8054	1
Echinococcus multilocularis	cyclin B	0.0043	0.1993	0.0339
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0041	0.178	0.1219
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0115	0.8054	1
Trypanosoma cruzi	cyclin, putative	0.0043	0.1993	0.1517
Schistosoma mansoni	cyclin B	0.0043	0.1993	0.0339
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0138	1	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0115	0.8054	1
Trypanosoma cruzi	cyclin, putative	0.0043	0.1993	0.1517
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.2121	0.0543
Trichomonas vaginalis	cyclin A, putative	0.0043	0.1993	0.126
Echinococcus granulosus	cyclin dependent kinase	0.0045	0.2121	0.0543
Entamoeba histolytica	protein kinase domain containing protein	0.0115	0.8054	0.7633
Trichomonas vaginalis	AGC family protein kinase	0.0115	0.8054	0.7876
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0045	0.2121	0.1731
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0045	0.2121	0.0543
Echinococcus multilocularis	cyclin dependent kinase 1	0.0045	0.2121	0.0543
Trypanosoma brucei	aurora B kinase	0.0115	0.8054	1
Trichomonas vaginalis	cyclin B, putative	0.0043	0.1993	0.126
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0041	0.178	0.178
Trypanosoma cruzi	cyclin 6, putative	0.0043	0.1993	0.1517
Trichomonas vaginalis	CMGC family protein kinase	0.0045	0.2121	0.1399
Entamoeba histolytica	cell division protein kinase 2, putative	0.0045	0.2121	0.0415
Trichomonas vaginalis	AGC family protein kinase	0.0115	0.8054	0.7876
Trichomonas vaginalis	cyclin B, putative	0.0043	0.1993	0.126
Echinococcus granulosus	aurora kinase A	0.0115	0.8054	1
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0043	0.1993	0.1517
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0138	1	1
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0045	0.2121	0.1696
Brugia malayi	Protein kinase domain containing protein	0.0045	0.2121	0.2121
Giardia lamblia	Kinase, CMGC CDK	0.0045	0.2121	0.016
Trypanosoma cruzi	aurora B kinase, putative	0.0115	0.8054	1
Trichomonas vaginalis	cyclin B, putative	0.0043	0.1993	0.126
Brugia malayi	cell division control protein 2 homolog	0.0045	0.2121	0.2121
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0138	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0041	0.178	0.1219
Leishmania major	cyclin	0.0043	0.1993	0.1517
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0138	1	1
Loa Loa (eye worm)	AUR protein kinase	0.0115	0.8054	0.7958
Trypanosoma cruzi	cdc2-related kinase 1	0.0045	0.2121	0.1696
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0043	0.1993	0.1517
Trichomonas vaginalis	CMGC family protein kinase	0.0045	0.2121	0.1399
Entamoeba histolytica	protein kinase , putative	0.0115	0.8054	0.7633
Entamoeba histolytica	protein kinase, putative	0.0115	0.8054	0.7633
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1993	0.1597
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0115	0.8054	0.7633
Brugia malayi	serine/threonine protein kinase 6	0.0115	0.8054	0.8054
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0045	0.2121	0.1731
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0138	1	0.5
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0041	0.178	0.1027
Echinococcus multilocularis	aurora kinase A	0.0115	0.8054	1
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0115	0.8054	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0045	0.2121	0.1696
Plasmodium vivax	protein kinase Crk2	0.0045	0.2121	0.1696
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0138	1	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0041	0.178	0.1027
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0045	0.2121	0.1731
Giardia lamblia	Aurora kinase	0.0115	0.8054	0.757
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0041	0.178	0.1373
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0045	0.2121	0.1696
Entamoeba histolytica	cyclin, putative	0.0043	0.1993	0.0259
Giardia lamblia	Kinase, CMGC CDK	0.0045	0.2121	0.016
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.2121	0.0543
Echinococcus granulosus	cyclin dependent kinase 1	0.0045	0.2121	0.0543
Trichomonas vaginalis	AGC family protein kinase	0.0115	0.8054	0.7876
Brugia malayi	serine/threonine kinase 12	0.0115	0.8054	0.8054
Brugia malayi	hypothetical protein	0.003	0.0909	0.0909
Loa Loa (eye worm)	hypothetical protein	0.0043	0.2002	0.1606
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0041	0.178	0.1219
Loa Loa (eye worm)	hypothetical protein	0.003	0.0909	0.0459
Trypanosoma brucei	cdc2-related kinase 1	0.0045	0.2121	0.1696
Entamoeba histolytica	protein kinase, putative	0.0115	0.8054	0.7633
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0041	0.178	0.1219
Trichomonas vaginalis	cyclin B, putative	0.0043	0.1993	0.126
Trichomonas vaginalis	cyclins, putative	0.0043	0.1993	0.126
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0043	0.1993	0.1993
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0138	1	1
Echinococcus granulosus	cyclin B	0.0043	0.1993	0.0339
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0115	0.8054	1
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0115	0.8054	0.7633
Trichomonas vaginalis	cyclins, putative	0.0043	0.1993	0.126
Trypanosoma brucei	cdc2-related kinase 3	0.0045	0.2121	0.1696
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1993	0.1597
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0115	0.8054	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0041	0.178	0.1219

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	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
Potency (functional)	= 112.2018 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: CHEMBL1336565
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 869281