TDR Targets

Basic information

Technical information

TDR Targets ID: 779071
Name: 1-[6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6 H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-y l]propan-1-one
MW: 438.499 | Formula: C22H22N4O4S
H donors: 0 H acceptors: 4 LogP: 3.18 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)C1Oc2nc(SC)nnc2c2c(N1C(=O)CC)cccc2)OC
InChi: 1S/C22H22N4O4S/c1-5-18(27)26-16-9-7-6-8-14(16)19-20(23-22(31-4)25-24-19)30-21(26)15-12-13(28-2)10-11-17(15)29-3/h6-12,21H,5H2,1-4H3
InChiKey: CDPVYCIOKAJKLS-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

1-[6-(2,5-dimethoxyphenyl)-3-(methylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
AN-655/15260107
Oprea1_566691
EU-0079889

Targets

Known targets for this compound

No curated genes were found associated with this compound

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	Nuclear hormone receptor family member nhr-49	0.0047	0.081	0.0805
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0005	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0047	0.081	0.6293
Brugia malayi	nuclear receptor RXR	0.0033	0.0389	0.0384
Schistosoma mansoni	mucolipin	0.0063	0.1284	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0005	0.5
Loa Loa (eye worm)	hypothetical protein	0.0362	1	1
Schistosoma mansoni	coup transcription factor	0.0047	0.081	0.6293
Brugia malayi	Steroid receptor seven-up type 2	0.0047	0.081	0.0805
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0047	0.081	0.6293
Schistosoma mansoni	nuclear hormone receptor	0.0047	0.081	0.6293
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0762	0.5918
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0033	0.0389	0.3003
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0047	0.081	0.0805
Loa Loa (eye worm)	glutamate receptor	0.0049	0.0866	0.0866
Loa Loa (eye worm)	hypothetical protein	0.0047	0.081	0.081
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0047	0.081	0.6293
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0047	0.081	0.0805
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0005	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0389	0.0389
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0047	0.081	0.0805
Brugia malayi	steroid hormone receptor	0.0047	0.081	0.0805
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0762	0.5918
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0005	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0047	0.081	0.6293
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.0866	0.0861
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0047	0.081	0.081
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0047	0.081	0.6293
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0047	0.081	0.6293
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0033	0.0389	0.3003
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0047	0.081	0.0805
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0005	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0047	0.081	0.6293
Echinococcus multilocularis	ecdysone induced protein 78C	0.0047	0.081	0.6293
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0047	0.081	0.081
Schistosoma mansoni	mucolipin	0.0058	0.113	0.8793
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0005	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0047	0.081	0.6293
Echinococcus multilocularis	mucolipin 3	0.0063	0.1284	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0047	0.081	0.6293
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0005	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0047	0.081	0.081
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0047	0.081	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0047	0.081	0.081
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.0634	0.4918
Loa Loa (eye worm)	hypothetical protein	0.0047	0.081	0.081
Loa Loa (eye worm)	hypothetical protein	0.006	0.1196	0.1196
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0047	0.081	0.081
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0047	0.081	0.6293
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0005	0.0005
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0005	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0047	0.081	0.6293
Loa Loa (eye worm)	steroid hormone receptor	0.0047	0.081	0.081
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0033	0.0389	0.3003
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0047	0.081	0.6293
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0762	0.0757
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0047	0.081	0.6293
Brugia malayi	Nuclear hormone receptor-like 1	0.0033	0.0389	0.0384
Brugia malayi	nuclear receptor NHR-88	0.0047	0.081	0.0805
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0047	0.081	0.6293
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0389	0.0389
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0762	0.5918
Brugia malayi	Nuclear hormone receptor-like 1	0.0033	0.0389	0.0384
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.0134	0.0129
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0047	0.081	0.6293
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0047	0.081	0.6293
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.0634	0.4918
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0047	0.081	0.0805
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.1196	0.931
Echinococcus multilocularis	FTZ F1 alpha	0.0047	0.081	0.6293
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0047	0.081	0.0805
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0005	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0047	0.081	0.6293
Brugia malayi	nuclear hormone receptor	0.0047	0.081	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0389	0.0389
Brugia malayi	hypothetical protein	0.0033	0.0389	0.0384
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0762	0.5918
Toxoplasma gondii	exonuclease III APE	0.0019	0.0005	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.081	0.081
Schistosoma mansoni	retinoic acid receptor RXR	0.0047	0.081	0.6293
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0762	0.5918
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.1196	0.931
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0005	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0762	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0389	0.0389
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0047	0.081	0.081
Brugia malayi	photoreceptor-specific nuclear receptor	0.0047	0.081	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0047	0.081	0.081
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0047	0.081	0.0805
Schistosoma mansoni	RAR-like nuclear receptor	0.0047	0.081	0.6293
Echinococcus granulosus	FTZ F1 alpha	0.0047	0.081	0.6293
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.0634	0.4918
Loa Loa (eye worm)	mucolipin 1	0.0063	0.1284	0.1284
Brugia malayi	Nuclear hormone receptor-like 1	0.0047	0.081	0.0805
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0047	0.081	0.0805
Brugia malayi	hypothetical protein	0.0033	0.0389	0.0384
Onchocerca volvulus	Bile acid receptor homolog	0.0362	1	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.1062	0.826
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0047	0.081	0.0805
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0047	0.081	0.6293
Loa Loa (eye worm)	hypothetical protein	0.0047	0.081	0.081
Echinococcus granulosus	mucolipin 3	0.0063	0.1284	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0047	0.081	0.0805
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0047	0.081	0.6293
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0005	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0762	0.5918
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.0732	0.0727
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0047	0.081	0.081
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0047	0.081	0.6293
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0005	0.5
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0033	0.0389	0.0389
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0005	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0762	0.5918
Schistosoma mansoni	metabotropic glutamate receptor	0.0024	0.0134	0.1007
Loa Loa (eye worm)	hypothetical protein	0.0047	0.081	0.081
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0047	0.081	0.6293
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0033	0.0389	0.3003
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0047	0.081	0.081
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0047	0.081	0.6293
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0047	0.081	0.0805
Schistosoma mansoni	thyroid hormone receptor	0.0047	0.081	0.6293
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0047	0.081	0.6293
Brugia malayi	Coelomocyte uptake defective protein 5	0.0063	0.1284	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0389	0.0389
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0005	0.5

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 779071