TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.577 | Formula: C29H33NO3
H donors: 0 H acceptors: 1 LogP: 6.98 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CN(Cc1ccccc1)CCCCCCCCOc1ccc2c(c1)oc1c(c2=O)cccc1
InChi: 1S/C29H33NO3/c1-30(22-23-13-7-6-8-14-23)19-11-4-2-3-5-12-20-32-24-17-18-26-28(21-24)33-27-16-10-9-15-25(27)29(26)31/h6-10,13-18,21H,2-5,11-12,19-20,22H2,1H3
InChiKey: QDZBIUGFNUHGNM-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

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
Homo sapiens	butyrylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	carboxylesterase 5A	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 japonicum	Acetylcholinesterase 1 precursor, putative	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
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)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	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
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

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 %
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.1502	0.6982	0.6982
Schistosoma mansoni	tyrosine kinase	0.0139	0.0118	0.031
Echinococcus multilocularis	calcium activated potassium channel	0.0116	0.0002	0.0002
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0139	0.0118	0.0126
Schistosoma mansoni	glutamate receptor AMPA	0.0731	0.3101	0.8162
Schistosoma mansoni	glutamate receptor AMPA	0.0731	0.3101	0.8162
Schistosoma mansoni	hypothetical protein	0.0271	0.0782	0.2057
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.2101	1	1
Trypanosoma cruzi	UDP-glucoronosyl and UDP-glucosyl transferase, putative	0.0385	0.1359	1
Onchocerca volvulus		0.0139	0.0118	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.0244	0.0244
Echinococcus granulosus	glutamate receptor 1	0.1231	0.562	0.562
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0139	0.0118	0.0126
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0271	0.0782	0.0782
Echinococcus multilocularis	short transient receptor potential channel 6	0.012	0.0021	0.0021
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0731	0.3101	0.3101
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0139	0.0118	0.0118
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0139	0.0118	0.0126
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.087	0.3799	0.3799
Echinococcus granulosus	glutamate receptor 2	0.183	0.8638	0.8638
Brugia malayi	Carboxylesterase family protein	0.0164	0.0244	0.024
Schistosoma mansoni	glutamate receptor kainate	0.0731	0.3101	0.8162
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.087	0.3799	0.3799
Brugia malayi	hypothetical protein	0.0139	0.0118	0.0104
Loa Loa (eye worm)	hypothetical protein	0.1231	0.562	0.6042
Leishmania major	extracellular receptor, putative	0.0139	0.0118	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0139	0.0118	0.0118
Schistosoma mansoni	tyrosine kinase	0.0139	0.0118	0.031
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0139	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0118	0.0126
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0731	0.3101	0.3101
Schistosoma mansoni	glutamate receptor NMDA	0.087	0.3799	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0244	0.0262
Loa Loa (eye worm)	hypothetical protein	0.012	0.0021	0.0023
Entamoeba histolytica	hypothetical protein	0.0139	0.0118	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0271	0.0782	0.0782
Echinococcus granulosus	receptor type guanylyl cyclase	0.0139	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0118	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0118	0.0126
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.0244	0.0262
Echinococcus granulosus	calcium activated potassium channel	0.0116	0.0002	0.0002
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0139	0.0118	0.0118
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0139	0.0118	0.0104
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.2101	1	1
Echinococcus granulosus	glutamate receptor subunit protein glur	0.1502	0.6982	0.6982
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.087	0.3799	0.3799
Echinococcus multilocularis	glutamate receptor 2	0.183	0.8638	0.8638
Echinococcus granulosus	nmda type glutamate receptor	0.0139	0.0118	0.0118
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0139	0.0118	0.0118
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0139	0.0118	0.0104
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.087	0.3799	0.3799
Brugia malayi	Carboxylesterase family protein	0.0164	0.0244	0.024
Brugia malayi	Glutamate receptor 1 precursor	0.1962	0.9302	1
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0139	0.0118	0.0118
Schistosoma mansoni	glutamate receptor kainate	0.0731	0.3101	0.8162
Brugia malayi	Glutamate receptor 2 precursor	0.1962	0.9302	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0118	0.0126
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0139	0.0118	0.0126
Echinococcus multilocularis	NMDA receptor	0.0271	0.0782	0.0782
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0118	0.0126
Echinococcus granulosus	short transient receptor potential channel 6	0.012	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0118	0.0126
Echinococcus multilocularis	glutamate receptor 2	0.2101	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.0244	0.0641
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.087	0.3799	0.3799
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.0244	0.0244
Brugia malayi	Receptor family ligand binding region containing protein	0.0139	0.0118	0.0104
Echinococcus multilocularis	glutamate receptor 2	0.1962	0.9302	0.9302
Schistosoma mansoni	glutamate receptor kainate	0.0731	0.3101	0.8162
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0118	0.0126
Echinococcus multilocularis	glutamate receptor 4	0.1231	0.562	0.562
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0244	0.0262
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0271	0.0782	0.0782
Brugia malayi	Receptor family ligand binding region containing protein	0.0139	0.0118	0.0104
Echinococcus multilocularis	tyrosine kinase	0.0139	0.0118	0.0118
Echinococcus granulosus	acetylcholinesterase	0.0164	0.0244	0.0244
Echinococcus granulosus	transient receptor potential cation channel	0.012	0.0021	0.0021
Schistosoma mansoni	metabotropic glutamate receptor	0.0139	0.0118	0.031
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0271	0.0782	0.0782
Loa Loa (eye worm)	hypothetical protein	0.0385	0.1359	0.1461
Loa Loa (eye worm)	carboxylesterase	0.0164	0.0244	0.0262
Schistosoma mansoni	transient receptor potential channel	0.012	0.0021	0.0056
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0139	0.0118	0.0126
Schistosoma mansoni	glutamate receptor NMDA	0.0731	0.3101	0.8162
Brugia malayi	Guanylyl cyclase protein 23	0.0139	0.0118	0.0104
Loa Loa (eye worm)	glutamate receptor	0.0139	0.0118	0.0126
Echinococcus granulosus	glutamate receptor 4	0.1231	0.562	0.562
Echinococcus granulosus	tyrosine kinase	0.0139	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0118	0.0126
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.0244	0.0244
Echinococcus multilocularis	transient receptor potential cation channel	0.012	0.0021	0.0021
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.0244	0.0244
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0139	0.0118	0.0126
Brugia malayi	metabotropic glutamate receptor type 2	0.0139	0.0118	0.0104
Onchocerca volvulus		0.0139	0.0118	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0271	0.0782	0.0782
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0139	0.0118	0.5
Loa Loa (eye worm)	glutamate receptor 2	0.0731	0.3101	0.3334
Schistosoma mansoni	ATP-binding cassette transporter	0.0731	0.3101	0.8162
Echinococcus multilocularis	transient receptor potential cation channel	0.012	0.0021	0.0021
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0139	0.0118	0.0118
Schistosoma mansoni	protein kinase	0.0139	0.0118	0.031
Echinococcus granulosus	nmda type glutamate receptor	0.0271	0.0782	0.0782
Echinococcus multilocularis	nmda type glutamate receptor	0.0139	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.1231	0.562	0.6042
Loa Loa (eye worm)	glutamate receptor 1	0.1962	0.9302	1
Loa Loa (eye worm)	hypothetical protein	0.1231	0.562	0.6042
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.087	0.3799	0.3799
Schistosoma mansoni	metabotropic glutamate receptor	0.0139	0.0118	0.031
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0271	0.0782	0.0782
Echinococcus granulosus	acetylcholinesterase	0.0164	0.0244	0.0244
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0271	0.0782	0.0782
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0118	0.0126

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.08 uM	Inhibition of human serum BuChE	ChEMBL.	17008100
IC50 (binding)	= 0.08 uM	Inhibition of human serum BuChE	ChEMBL.	17008100
IC50 (binding)	= 10.3 uM	Inhibition of human erythrocyte AchE	ChEMBL.	17008100
IC50 (binding)	= 10.3 uM	Inhibition of human erythrocyte AchE	ChEMBL.	17008100
Ratio IC50 (binding)	= 0.008	Ratio of IC50 for BuChE to IC50 for AchE	ChEMBL.	17008100
Ratio IC50 (binding)	= 129	Ratio of IC50 for AchE to IC50 for BuChE	ChEMBL.	17008100

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: CHEMBL224469

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 421011