TDR Targets

Basic information

Technical information

TDR Targets ID: 290570
Name: 2-(1-benzylpiperidin-4-yl)-5,6-dimethoxy-2,3- dihydroinden-1-one
MW: 365.465 | Formula: C23H27NO3
H donors: 0 H acceptors: 1 LogP: 3.92 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1OC)CC(C2=O)C1CCN(CC1)Cc1ccccc1
InChi: 1S/C23H27NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)17-8-10-24(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,19H,8-12,15H2,1-2H3
InChiKey: YWMHQUPMHZCBLZ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

2-(1-benzyl-4-piperidyl)-5,6-dimethoxy-indan-1-one
2-(1-benzyl-4-piperidinyl)-5,6-dimethoxy-1-indanone
5,6-dimethoxy-2-[1-(phenylmethyl)piperidin-4-yl]-2,3-dihydroinden-1-one
5,6-dimethoxy-2-[1-(phenylmethyl)-4-piperidyl]indan-1-one
5,6-dimethoxy-2-[1-(phenylmethyl)-4-piperidinyl]-1-indanone
2-[1-(benzyl)-4-piperidyl]-5,6-dimethoxy-indan-1-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	acetylcholinesterase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase	614 aa	507 aa	26.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Putative cubilin	0.014	0.0833	0.2421
Echinococcus granulosus	delta-like protein 1	0.014	0.0833	0.2421
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.014	0.0833	0.2421
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0367	0.3441	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Schistosoma mansoni	laminin gamma-3 chain	0.014	0.0833	0.2421
Schistosoma mansoni	hypothetical protein	0.014	0.0833	0.2421
Echinococcus multilocularis	neurogenic locus notch protein	0.014	0.0833	0.0833
Schistosoma mansoni	hypothetical protein	0.014	0.0833	0.2421
Onchocerca volvulus		0.014	0.0833	0.2421
Echinococcus granulosus	fibropellin Ia	0.014	0.0833	0.2421
Echinococcus multilocularis	notch	0.014	0.0833	0.0833
Schistosoma mansoni	slit	0.014	0.0833	0.2421
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.014	0.0833	0.2421
Onchocerca volvulus		0.014	0.0833	0.2421
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.0031	0.0091
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0367	0.3441	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Echinococcus granulosus	protein jagged 1	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0367	0.3441	1
Echinococcus granulosus	neurogenic locus notch protein 4	0.014	0.0833	0.2421
Schistosoma mansoni	egf-like domain protein	0.0367	0.3441	1
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.0031	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0367	0.3441	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0031	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0367	0.3441	1
Schistosoma mansoni	notch	0.014	0.0833	0.2421
Loa Loa (eye worm)	notch protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Echinococcus multilocularis	protein jagged 2	0.014	0.0833	0.0833
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.014	0.0833	0.2421
Brugia malayi	EGF-like domain containing protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Brugia malayi	EGF-like domain containing protein	0.014	0.0833	0.2421
Brugia malayi	EGF-like domain containing protein	0.014	0.0833	0.2421
Echinococcus multilocularis	protein jagged 1	0.014	0.0833	0.0833
Echinococcus granulosus	neurogenic locus protein delta	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0367	0.3441	1
Echinococcus multilocularis	protein jagged 1	0.014	0.0833	0.0833
Loa Loa (eye worm)	carboxylesterase	0.0082	0.0165	0.0479
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0367	0.3441	1
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.0165	0.0165
Giardia lamblia	High cysteine protein	0.014	0.0833	0.5
Schistosoma mansoni	hypothetical protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0367	0.3441	1
Brugia malayi	EGF-like domain containing protein	0.014	0.0833	0.2421
Echinococcus granulosus	protein jagged 1	0.014	0.0833	0.2421
Onchocerca volvulus		0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Echinococcus multilocularis	Tolloid protein 1	0.0367	0.3441	0.3441
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0031	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.007	0.0031	0.0091
Schistosoma mansoni	hypothetical protein	0.014	0.0833	0.2421
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.007	0.0031	0.5
Schistosoma mansoni	notch	0.014	0.0833	0.2421
Echinococcus granulosus	neural cadherin	0.014	0.0833	0.2421
Schistosoma mansoni	notch	0.014	0.0833	0.2421
Schistosoma mansoni	hypothetical protein	0.014	0.0833	0.2421
Schistosoma mansoni	septate junction protein	0.014	0.0833	0.2421
Brugia malayi	Cadherin domain containing protein	0.014	0.0833	0.2421
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0367	0.3441	1
Brugia malayi	EGF-like domain containing protein	0.014	0.0833	0.2421
Echinococcus multilocularis	laminin	0.0367	0.3441	0.3441
Onchocerca volvulus	Neurogenic locus notch homolog	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0165	0.0479
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Schistosoma mansoni	hypothetical protein	0.014	0.0833	0.2421
Echinococcus multilocularis	fibropellin Ia	0.014	0.0833	0.0833
Schistosoma mansoni	cell polarity protein	0.014	0.0833	0.2421
Brugia malayi	GCC2 and GCC3 family protein	0.014	0.0833	0.2421
Brugia malayi	Calcium binding EGF domain containing protein	0.014	0.0833	0.2421
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.0165	0.0479
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0367	0.3441	1
Echinococcus multilocularis	neurogenic locus notch protein 4	0.014	0.0833	0.0833
Brugia malayi	Calcium binding EGF domain containing protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0165	0.0479
Echinococcus multilocularis	slit 2 protein	0.014	0.0833	0.0833
Echinococcus granulosus	protein jagged 2	0.014	0.0833	0.2421
Brugia malayi	Cadherin domain containing protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Echinococcus multilocularis	neurogenic locus protein delta	0.014	0.0833	0.0833
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.0165	0.0165
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0367	0.3441	1
Echinococcus granulosus	neurogenic locus notch protein	0.014	0.0833	0.2421
Echinococcus granulosus	Tolloid protein 1	0.0367	0.3441	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.007	0.0031	0.5
Echinococcus multilocularis	fibrillin 1	0.0367	0.3441	0.3441
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.007	0.0031	0.0031
Brugia malayi	Delta serrate ligand family protein	0.014	0.0833	0.2421
Brugia malayi	Muscle positioning protein 4	0.014	0.0833	0.2421
Brugia malayi	Fibulin-1 precursor	0.0367	0.3441	1
Echinococcus granulosus	laminin	0.0367	0.3441	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Brugia malayi	Calcium binding EGF domain containing protein	0.0367	0.3441	1
Brugia malayi	Carboxylesterase family protein	0.0082	0.0165	0.0479
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Schistosoma mansoni	hypothetical protein	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0031	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.0165	0.0479
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0367	0.3441	1
Brugia malayi	notch-like transmembrane receptor	0.014	0.0833	0.2421
Echinococcus multilocularis	fat cadherin tumor suppressor	0.014	0.0833	0.0833
Brugia malayi	Calcium binding EGF domain containing protein	0.014	0.0833	0.2421
Echinococcus multilocularis	neural cadherin	0.014	0.0833	0.0833
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Echinococcus granulosus	neurogenic locus notch protein	0.014	0.0833	0.2421
Brugia malayi	EGF-like domain containing protein	0.014	0.0833	0.2421
Onchocerca volvulus		0.014	0.0833	0.2421
Onchocerca volvulus	Arrow homolog	0.0367	0.3441	1
Brugia malayi	Carboxylesterase family protein	0.0082	0.0165	0.0479
Onchocerca volvulus	Slit protein homolog	0.014	0.0833	0.2421
Loa Loa (eye worm)	Notch2	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Brugia malayi	EGF-like domain containing protein	0.014	0.0833	0.2421
Echinococcus granulosus	acetylcholinesterase	0.0082	0.0165	0.0479
Schistosoma mansoni	notch	0.014	0.0833	0.2421
Echinococcus granulosus	slit 2 protein	0.014	0.0833	0.2421
Echinococcus multilocularis	neurogenic locus protein delta	0.014	0.0833	0.0833
Echinococcus multilocularis	neurogenic locus notch protein	0.014	0.0833	0.0833
Toxoplasma gondii	EGF family domain-containing protein	0.014	0.0833	0.2352
Echinococcus granulosus	notch	0.014	0.0833	0.2421
Schistosoma mansoni	notch	0.014	0.0833	0.2421
Schistosoma mansoni	notch	0.014	0.0833	0.2421
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Echinococcus granulosus	protein jagged 2	0.014	0.0833	0.2421
Echinococcus granulosus	acetylcholinesterase	0.0082	0.0165	0.0479
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.0165	0.0165
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421
Onchocerca volvulus		0.014	0.0833	0.2421
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.0165	0.0479
Loa Loa (eye worm)	hypothetical protein	0.014	0.0833	0.2421

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3300 nM	Inhibition of Acetylcholinesterase activity in mouse brain homogenate	ChEMBL.	No reference
IC50 (binding)	= 3300 nM	Inhibition of Acetylcholinesterase activity in mouse brain homogenate	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

PubChem: 10451490

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 290570