TDR Targets

Basic information

Technical information

TDR Targets ID: 622234
Name: [6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3 ,4-dihydro-1H-isoquinolin-2-yl]-(2-methoxyphe nyl)methanone
MW: 463.522 | Formula: C27H29NO6
H donors: 0 H acceptors: 1 LogP: 4.5 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2CCN(C(c2cc1OC)COc1ccccc1OC)C(=O)c1ccccc1OC
InChi: 1S/C27H29NO6/c1-30-22-10-6-5-9-19(22)27(29)28-14-13-18-15-25(32-3)26(33-4)16-20(18)21(28)17-34-24-12-8-7-11-23(24)31-2/h5-12,15-16,21H,13-14,17H2,1-4H3
InChiKey: HDIVTBJXDJZAST-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

NCGC00138948-01
EU-0095150
K407-0151

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Equus caballus	Ferritin light chain	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0106	0.0888	0.0888
Schistosoma mansoni	glucose transport protein	0.0106	0.0888	1
Echinococcus multilocularis	General substrate transporter	0.0091	0.0705	0.0705
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Loa Loa (eye worm)	sugar transporter	0.0106	0.0888	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0059	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Schistosoma mansoni	glucose transport protein	0.0106	0.0888	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0106	0.0888	0.0888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0106	0.0888	0.0888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0047	0.0526
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0059	0.0316	1
Schistosoma mansoni	glucose transport protein	0.0106	0.0888	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0106	0.0888	0.0888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0059	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0059	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0059	0.0316	0.0978
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0106	0.0888	0.0888
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0059	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Loa Loa (eye worm)	phosphatidylinositol 3	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0059	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Schistosoma mansoni	hypothetical protein	0.0106	0.0888	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0106	0.0888	0.0888
Trypanosoma cruzi	hypothetical protein, conserved	0.0297	0.3232	1
Plasmodium vivax	hexose transporter	0.0106	0.0888	0.5
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0059	0.0316	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0059	0.0316	0.0978
Giardia lamblia	GTOR	0.0059	0.0316	0.5
Brugia malayi	Sugar transporter family protein	0.0106	0.0888	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0037	0.0047	0.1478
Leishmania major	hypothetical protein, conserved	0.0308	0.3371	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0059	0.0316	0.0316
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0059	0.0316	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0059	0.0316	0.0978
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0849	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0059	0.0316	0.0316
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0059	0.0316	0.3562
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0059	0.0316	0.3562
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0059	0.0316	0.3562
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0059	0.0316	0.0316
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0059	0.0316	0.0978
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0106	0.0888	0.0888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0037	0.0047	0.0526
Plasmodium falciparum	hexose transporter	0.0106	0.0888	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Toxoplasma gondii	facilitative glucose transporter GT1	0.0106	0.0888	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Echinococcus granulosus	General substrate transporter	0.0091	0.0705	0.0705
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0047	0.0526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0106	0.0888	0.0888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	conserved hypothetical protein	0.0106	0.0888	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0059	0.0316	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0047	0.0526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.0316	0.3562

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	= 19.9526 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)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (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: CHEMBL1608607
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 622234