TDR Targets

Basic information

Technical information

TDR Targets ID: 1529623
Name: N-(2,5-dimethoxyphenyl)-N,6-dimethyl-3-oxo-4H -1,4-benzoxazine-7-sulfonamide
MW: 392.426 | Formula: C18H20N2O6S
H donors: 1 H acceptors: 3 LogP: 1.89 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1N(S(=O)(=O)c1cc2OCC(=O)Nc2cc1C)C)OC
InChi: 1S/C18H20N2O6S/c1-11-7-13-16(26-10-18(21)19-13)9-17(11)27(22,23)20(2)14-8-12(24-3)5-6-15(14)25-4/h5-9H,10H2,1-4H3,(H,19,21)
InChiKey: VEMIWUOMXJPNSZ-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-(2,5-dimethoxyphenyl)-3-keto-N,6-dimethyl-4H-1,4-benzoxazine-7-sulfonamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0055	0.0204	0.0156
Echinococcus multilocularis	voltage gated potassium channel	0.0055	0.0204	0.0156
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0038	0.0062	0.0062
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0038	0.0062	0.0014
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0038	0.0062	0.0014
Echinococcus granulosus	hexokinase	0.1267	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0038	0.0062	0.0062
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0178	0.1198	0.5662
Brugia malayi	Hexokinase family protein	0.1267	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0203	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0062	0.0014
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0038	0.0062	0.0062
Brugia malayi	Hexokinase family protein	0.0392	0.2926	0.2892
Schistosoma mansoni	voltage-gated potassium channel	0.0055	0.0204	0.0204
Schistosoma mansoni	hexokinase	0.1267	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0203	0.0166
Plasmodium falciparum	hexokinase	0.1267	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0403	0.3013	0.298
Onchocerca volvulus		0.0795	0.6183	0.6165
Loa Loa (eye worm)	hypothetical protein	0.0166	0.1096	0.1053
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0203	0.0203
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.1788	0.1749
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0038	0.0062	0.0014
Toxoplasma gondii	hexokinase	0.1267	1	1
Echinococcus granulosus	hexokinase	0.1267	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0208	0.1442	0.1442
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0038	0.0062	0.0014
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0178	0.1198	0.5662
Echinococcus granulosus	hyperpolarization activated cyclic	0.0038	0.0062	0.0025
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.2069	1
Entamoeba histolytica	hexokinase 1	0.1267	1	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0191	0.13	0.1258
Echinococcus multilocularis	hexokinase type 2	0.1267	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0191	0.13	0.1267
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0203	0.0156
Plasmodium vivax	hexokinase, putative	0.1267	1	1
Treponema pallidum	hexokinase (hxk)	0.1267	1	0.5
Echinococcus granulosus	hexokinase	0.1267	1	1
Leishmania major	hexokinase, putative	0.1267	1	0.5
Trypanosoma cruzi	hexokinase, putative	0.1267	1	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0055	0.0204	0.0156
Trypanosoma brucei	hexokinase, putative	0.1267	1	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0048	0.0048
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0048	0.0048
Schistosoma mansoni	voltage-gated potassium channel	0.0055	0.0204	0.0204
Echinococcus multilocularis	hexokinase	0.1267	1	1
Onchocerca volvulus		0.0286	0.2069	0.2031
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0038	0.0062	0.0014
Loa Loa (eye worm)	hexokinase	0.0795	0.6183	0.6165
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0038	0.0062	0.0025
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0038	0.0062	0.0014
Leishmania major	hexokinase, putative	0.1267	1	0.5
Trypanosoma cruzi	hexokinase, putative	0.1267	1	0.5
Echinococcus granulosus	hyperpolarization activated cyclic	0.0038	0.0062	0.0025
Trypanosoma brucei	hexokinase	0.1267	1	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0203	0.0166
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0048	0.0011
Entamoeba histolytica	hexokinase 2	0.1267	1	0.5
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0038	0.0062	0.0014
Brugia malayi	Hexokinase family protein	0.0795	0.6183	0.6165
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0204	0.0156
Onchocerca volvulus		0.1267	1	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0038	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0864	0.6743	0.6728
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0038	0.0062	0.0062
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0203	0.0203
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0203	0.0156
Echinococcus multilocularis	hexokinase	0.1267	1	1
Trypanosoma brucei	hexokinase	0.1267	1	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0048	0.0048
Brugia malayi	Pre-SET motif family protein	0.0251	0.1788	0.1749
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0203	0.0156
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0038	0.0062	0.0062
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0191	0.13	0.1258
Brugia malayi	hexokinase type II	0.0403	0.3013	0.298
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0048	0.0048
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0038	0.0062	0.0025
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0038	0.0062	0.0025
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0038	0.0062	0.0025
Onchocerca volvulus	Hexokinase homolog	0.0795	0.6183	0.6165
Onchocerca volvulus		0.1267	1	1
Loa Loa (eye worm)	hexokinase	0.0392	0.2926	0.2892
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0203	0.0203
Echinococcus multilocularis	hexokinase	0.1267	1	1
Onchocerca volvulus		0.1267	1	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0038	0.0062	0.0014
Loa Loa (eye worm)	hexokinase type II	0.1267	1	1
Loa Loa (eye worm)	hexokinase	0.1267	1	1
Loa Loa (eye worm)	hypothetical protein	0.0403	0.3013	0.298
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0055	0.0204	0.0167
Loa Loa (eye worm)	hexokinase	0.1267	1	1
Echinococcus granulosus	voltage gated potassium channel	0.0055	0.0204	0.0167
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0191	0.13	0.1258
Schistosoma mansoni	voltage-gated potassium channel	0.0208	0.1442	0.1442
Echinococcus granulosus	hexokinase type 2	0.1267	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.8184 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)	18.526 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

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: CHEMBL1727261

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1529623