TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 415.481 | Formula: C26H25NO4
H donors: 0 H acceptors: 1 LogP: 4.82 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2cc(c3cccc(c3)CN(Cc3ccccc3)C)c(=O)oc2cc1OC
InChi: 1S/C26H25NO4/c1-27(16-18-8-5-4-6-9-18)17-19-10-7-11-20(12-19)22-13-21-14-24(29-2)25(30-3)15-23(21)31-26(22)28/h4-15H,16-17H2,1-3H3
InChiKey: LEKNRHNLBQAACF-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	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	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
Loa Loa (eye worm)	carboxylesterase	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	carboxylesterase 5A	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
Brugia malayi	Carboxylesterase family protein	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
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
Echinococcus granulosus	acetylcholinesterase	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

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 (Yt blood group)	614 aa	510 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Loa Loa (eye worm)	oxidoreductase	0.0154	0.334	0.3483
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0358	0.9589	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0154	0.334	0.3483
Leishmania major	prostaglandin f synthase, putative	0.0154	0.334	0.3483
Entamoeba histolytica	type A flavoprotein, putative	0.0137	0.2827	0.8464
Entamoeba histolytica	aldose reductase, putative	0.0154	0.334	1
Treponema pallidum	flavodoxin	0.0137	0.2827	0.5
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0358	0.9589	1
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.1142	0.1191
Trypanosoma cruzi	aldo/keto reductase, putative	0.0154	0.334	0.3483
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0137	0.2827	0.2948
Schistosoma mansoni	NADPH flavin oxidoreductase	0.018	0.4155	0.4155
Schistosoma mansoni	cytochrome P450 reductase	0.0358	0.9589	0.9589
Echinococcus multilocularis	aldo keto reductase	0.0154	0.334	0.3483
Onchocerca volvulus		0.0154	0.334	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0154	0.334	0.3483
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0154	0.334	0.3483
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0154	0.334	0.3483
Echinococcus multilocularis	aldo keto reductase	0.0154	0.334	0.3483
Toxoplasma gondii	flavodoxin domain-containing protein	0.0178	0.4072	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.334	0.3483
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0137	0.2827	0.2948
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0358	0.9589	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0154	0.334	0.3483
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0358	0.9589	1
Loa Loa (eye worm)	oxidoreductase	0.0154	0.334	0.3483
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0137	0.2827	0.2948
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0137	0.2827	0.2948
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0154	0.334	0.3483
Entamoeba histolytica	type A flavoprotein, putative	0.0137	0.2827	0.8464
Schistosoma mansoni	aldo-keto reductase	0.0154	0.334	0.334
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Echinococcus multilocularis	aldo keto reductase	0.0154	0.334	0.3483
Brugia malayi	FAD binding domain containing protein	0.0358	0.9589	1
Toxoplasma gondii	aldose reductase, putative	0.0154	0.334	0.8202
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0154	0.334	0.3483
Loa Loa (eye worm)	oxidoreductase	0.0154	0.334	0.3483
Entamoeba histolytica	aldose reductase, putative	0.0154	0.334	1
Plasmodium vivax	hypothetical protein, conserved	0.0137	0.2827	0.2948
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0358	0.9589	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0154	0.334	0.3483
Schistosoma mansoni	diflavin oxidoreductase	0.0178	0.4072	0.4072
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Leishmania major	p450 reductase, putative	0.0358	0.9589	1
Echinococcus granulosus	methionine synthase reductase	0.0221	0.54	0.5632
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0358	0.9589	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0154	0.334	0.3483
Echinococcus granulosus	aldehyde reductase	0.0109	0.1978	0.2063
Onchocerca volvulus		0.0154	0.334	1
Chlamydia trachomatis	sulfite reductase	0.0221	0.54	0.5
Echinococcus granulosus	aldo keto reductase	0.0154	0.334	0.3483
Brugia malayi	flavodoxin family protein	0.0358	0.9589	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0154	0.334	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0154	0.334	0.3483
Brugia malayi	flavodoxin family protein	0.0137	0.2827	0.2948
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0154	0.334	1
Brugia malayi	FAD binding domain containing protein	0.0221	0.54	0.5632
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.1142	0.1191
Trichomonas vaginalis	aldo/keto reductase, putative	0.0154	0.334	0.3483
Leishmania major	aldo-keto reductase-like protein	0.0154	0.334	0.3483
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Onchocerca volvulus		0.0154	0.334	1
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1142	0.1191
Entamoeba histolytica	type A flavoprotein, putative	0.0137	0.2827	0.8464
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0154	0.334	0.3483
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Loa Loa (eye worm)	oxidoreductase	0.0154	0.334	0.3483
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.1142	0.1142
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Trichomonas vaginalis	sulfite reductase, putative	0.0358	0.9589	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0221	0.54	0.5632
Loa Loa (eye worm)	flavodoxin family protein	0.0137	0.2827	0.2948
Giardia lamblia	Hypothetical protein	0.0317	0.8344	1
Echinococcus granulosus	aldo keto reductase	0.0154	0.334	0.3483
Schistosoma mansoni	aldo-keto reductase	0.0154	0.334	0.334
Echinococcus multilocularis	methionine synthase reductase	0.0221	0.54	0.5632
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1142	0.1191
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0137	0.2827	0.2948
Echinococcus granulosus	hypothetical protein	0.0154	0.334	0.3483
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1142	0.1191
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0137	0.2827	0.2948
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0137	0.2827	0.2948
Entamoeba histolytica	type A flavoprotein, putative	0.0137	0.2827	0.8464
Trypanosoma cruzi	p450 reductase, putative	0.0358	0.9589	1
Onchocerca volvulus		0.0154	0.334	1
Leishmania major	hypothetical protein, conserved	0.0137	0.2827	0.2948
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0358	0.9589	1
Entamoeba histolytica	aldose reductase, putative	0.0154	0.334	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0358	0.9589	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0358	0.9589	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Onchocerca volvulus		0.0154	0.334	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0358	0.9589	1
Mycobacterium ulcerans	oxidoreductase	0.0154	0.334	0.3483
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0317	0.8344	0.8702
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0137	0.2827	0.2948
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0154	0.334	0.3483
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0358	0.9589	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0137	0.2827	0.2948
Plasmodium vivax	flavodoxin domain containing protein	0.0317	0.8344	0.8702
Echinococcus granulosus	aldo keto reductase	0.0154	0.334	0.3483
Mycobacterium leprae	Conserved hypothetical protein	0.0109	0.1978	0.5922
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0358	0.9589	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0154	0.334	0.3483
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0154	0.334	0.3483
Trichomonas vaginalis	aldo/keto reductase, putative	0.0154	0.334	0.3483
Leishmania major	cytochrome P450 reductase, putative	0.0317	0.8344	0.8702
Loa Loa (eye worm)	oxidoreductase	0.0154	0.334	0.3483
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Brugia malayi	Carboxylesterase family protein	0.0082	0.1142	0.1191
Giardia lamblia	Nitric oxide synthase, inducible	0.0317	0.8344	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Echinococcus multilocularis	aldehyde reductase	0.0109	0.1978	0.2063
Loa Loa (eye worm)	hypothetical protein	0.0358	0.9589	1
Loa Loa (eye worm)	carboxylesterase	0.0082	0.1142	0.1191
Echinococcus multilocularis	aldo keto reductase	0.0154	0.334	0.3483
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.1142	0.1191
Trypanosoma cruzi	aldo-keto reductase	0.0154	0.334	0.3483
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0154	0.334	0.3483
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0358	0.9589	1
Schistosoma mansoni	pol-related	0.0154	0.334	0.334
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1142	0.1191
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0154	0.334	0.3483
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0137	0.2827	0.2948
Trypanosoma brucei	prostaglandin f synthase	0.0154	0.334	0.3483
Entamoeba histolytica	type A flavoprotein, putative	0.0137	0.2827	0.8464
Toxoplasma gondii	flavodoxin domain-containing protein	0.0178	0.4072	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0154	0.334	0.3483
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1142	0.1191
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0358	0.9589	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0154	0.334	0.3483
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0358	0.9589	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0358	0.9589	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0154	0.334	0.3483
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0154	0.334	0.3483
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1142	0.1191
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0221	0.54	0.54
Brugia malayi	Carboxylesterase family protein	0.0082	0.1142	0.1191
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0154	0.334	0.3483
Onchocerca volvulus		0.0154	0.334	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0154	0.334	0.3483

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 202 nM	Inhibition of human recombinant AChE	ChEMBL.	17655212
IC50 (binding)	= 202 nM	Inhibition of human recombinant AChE	ChEMBL.	17655212
IC50 (binding)	= 279000 nM	Inhibition of human recombinant BChE	ChEMBL.	17655212
IC50 (binding)	= 279000 nM	Inhibition of human recombinant BChE	ChEMBL.	17655212
Inhibition (binding)	= 25 %	Inhibition of human AChE-mediated beta amyloid 1-40 aggregation at 100 uM	ChEMBL.	17655212
Inhibition (binding)	= 25 %	Inhibition of human AChE-mediated beta amyloid 1-40 aggregation at 100 uM	ChEMBL.	17655212

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: CHEMBL243310

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 432608