TDR Targets

Basic information

Technical information

TDR Targets ID: 874257
Name: N-(2-methoxyphenyl)-7,8,9,10-tetrahydro-6H-pu rino[9,8-a]azepin-4-amine
MW: 309.366 | Formula: C17H19N5O
H donors: 1 H acceptors: 3 LogP: 2.97 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1Nc1ncnc2c1nc1n2CCCCC1
InChi: 1S/C17H19N5O/c1-23-13-8-5-4-7-12(13)20-16-15-17(19-11-18-16)22-10-6-2-3-9-14(22)21-15/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,18,19,20)
InChiKey: YYVOPFILKNFFCC-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

(2-methoxyphenyl)-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)amine
NCGC00124188-01
E679-0594

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	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)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570

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
Echinococcus granulosus	histone deacetylase 7	0.0048	0.3291	0.4647
Schistosoma mansoni	peroxidasin	0.0057	0.4735	0.6097
Brugia malayi	Peroxidasin	0.0057	0.4735	0.4486
Echinococcus multilocularis	histone deacetylase 3	0.0051	0.37	0.5223
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3468	0.3007
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Trichomonas vaginalis	histone deacetylase, putative	0.0051	0.37	0.5
Brugia malayi	histone deacetylase 3 (HD3)	0.0051	0.37	0.3402
Brugia malayi	Blistered cuticle protein 3	0.0057	0.4735	0.4486
Loa Loa (eye worm)	hypothetical protein	0.0085	0.9185	1
Echinococcus granulosus	histone deacetylase	0.0048	0.3291	0.4647
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.2561	0.3298
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.2561	0.3615
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Toxoplasma gondii	histone deacetylase HDAC2	0.0051	0.37	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.2552	0.3603
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Onchocerca volvulus	Peroxidasin homolog	0.0057	0.4735	0.5
Brugia malayi	histone deacetylase 1 (HD1)	0.0051	0.37	0.3402
Echinococcus multilocularis	histone deacetylase 6	0.0048	0.3291	0.4647
Loa Loa (eye worm)	histone deacetylase 3	0.0051	0.37	0.329
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Echinococcus granulosus	histone deacetylase 6	0.0048	0.3291	0.4647
Onchocerca volvulus	Peroxidase homolog	0.0057	0.4735	0.5
Plasmodium falciparum	histone deacetylase 1	0.0051	0.37	1
Giardia lamblia	Histone deacetylase	0.0051	0.37	0.5
Schistosoma mansoni	histone deacetylase	0.0051	0.37	0.4764
Brugia malayi	hypothetical protein	0.0043	0.2561	0.2209
Brugia malayi	Bromodomain containing protein	0.0046	0.3004	0.2673
Onchocerca volvulus	Dual oxidase homolog	0.0057	0.4735	0.5
Trypanosoma cruzi	histone deacetylase 1, putative	0.0051	0.37	1
Brugia malayi	Animal haem peroxidase family protein	0.0057	0.4735	0.4486
Echinococcus multilocularis	histone deacetylase 6	0.0048	0.3291	0.4647
Echinococcus granulosus	histone deacetylase 1	0.0051	0.37	0.5223
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.2552	0.3603
Echinococcus granulosus	histone deacetylase 6	0.0048	0.3291	0.4647
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0051	0.37	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0057	0.4735	0.4486
Trichomonas vaginalis	histone deacetylase, putative	0.0051	0.37	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.3833	0.3453
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.7084	1
Onchocerca volvulus	Peroxidasin homolog	0.0057	0.4735	0.5
Loa Loa (eye worm)	histone deacetylase	0.0048	0.3291	0.2791
Onchocerca volvulus	Peroxidase homolog	0.0057	0.4735	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Loa Loa (eye worm)	animal heme peroxidase	0.0057	0.4735	0.4556
Brugia malayi	Histone deacetylase family protein	0.0048	0.3291	0.2974
Loa Loa (eye worm)	blistered cuticle protein 3	0.0057	0.4735	0.4556
Echinococcus multilocularis	peroxidasin	0.0057	0.4735	0.6684
Trichomonas vaginalis	histone deacetylase, putative	0.0051	0.37	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.7084	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0051	0.37	0.5
Leishmania major	histone deacetylase, putative	0.0051	0.37	1
Brugia malayi	Histone deacetylase 1	0.0051	0.37	0.3402
Brugia malayi	Animal haem peroxidase family protein	0.0057	0.4735	0.4486
Toxoplasma gondii	histone deacetylase HDAC3	0.0051	0.37	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0048	0.3291	0.2791
Schistosoma mansoni	hypothetical protein	0.0043	0.2561	0.3298
Trichomonas vaginalis	histone deacetylase, putative	0.0051	0.37	0.5
Echinococcus multilocularis	histone deacetylase 6	0.0048	0.3291	0.4647
Brugia malayi	hypothetical protein	0.0057	0.4735	0.4486
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Onchocerca volvulus		0.0057	0.4735	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0057	0.4735	0.4486
Loa Loa (eye worm)	animal heme peroxidase	0.0057	0.4735	0.4556
Echinococcus granulosus	peroxidasin	0.0057	0.4735	0.6684
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Brugia malayi	Animal haem peroxidase family protein	0.0057	0.4735	0.4486
Onchocerca volvulus	Chorion peroxidase homolog	0.0057	0.4735	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.37	0.329
Trichomonas vaginalis	histone deacetylase, putative	0.0051	0.37	0.5
Plasmodium vivax	histone deacetylase 1, putative	0.0051	0.37	1
Echinococcus multilocularis	histone deacetylase	0.0048	0.3291	0.4647
Brugia malayi	Histone deacetylase family protein	0.0048	0.3291	0.2974
Trypanosoma brucei	histone deacetylase 1	0.0051	0.37	1
Loa Loa (eye worm)	animal heme peroxidase	0.0057	0.4735	0.4556
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.2561	0.3615
Echinococcus granulosus	histone deacetylase 6	0.0048	0.3291	0.4647
Leishmania major	histone deacetylase, putative	0.0051	0.37	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.3017	0.2455
Echinococcus multilocularis	histone deacetylase 1	0.0051	0.37	0.5223
Schistosoma mansoni	histone deacetylase 4 5	0.0048	0.3291	0.4238
Onchocerca volvulus		0.0057	0.4735	0.5
Echinococcus multilocularis	histone deacetylase 7	0.0048	0.3291	0.4647
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Loa Loa (eye worm)	animal heme peroxidase	0.0057	0.4735	0.4556
Echinococcus granulosus	histone deacetylase 3	0.0051	0.37	0.5223
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Onchocerca volvulus		0.0057	0.4735	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556
Trypanosoma cruzi	histone deacetylase 1, putative	0.0051	0.37	1
Schistosoma mansoni	peroxidasin	0.0057	0.4735	0.6097
Entamoeba histolytica	histone deacetylase, putative	0.0051	0.37	1
Schistosoma mansoni	histone deacetylase hda2	0.0048	0.3291	0.4238
Schistosoma mansoni	histone deacetylase 4 5	0.0048	0.3291	0.4238
Loa Loa (eye worm)	histone deacetylase 1	0.0051	0.37	0.329
Trichomonas vaginalis	histone deacetylase, putative	0.0051	0.37	0.5
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0051	0.37	0.5
Schistosoma mansoni	histone deacetylase	0.0051	0.37	0.4764
Schistosoma mansoni	bromodomain containing protein	0.0076	0.7766	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4735	0.4556

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.2589 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	5.6234 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)	14.581 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	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
Homo sapiens	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: CHEMBL1712115
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 874257