TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.548 | Formula: C25H33N3O3
H donors: 2 H acceptors: 2 LogP: 4.05 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNC(=O)Oc1cccc(c1)CC(=O)NC1CCN(CC1)Cc1ccccc1
InChi: 1S/C25H33N3O3/c1-2-3-14-26-25(30)31-23-11-7-10-21(17-23)18-24(29)27-22-12-15-28(16-13-22)19-20-8-5-4-6-9-20/h4-11,17,22H,2-3,12-16,18-19H2,1H3,(H,26,30)(H,27,29)
InChiKey: DBHBDHZSFNXCAV-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
Equus caballus	Cholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	carboxylesterase 5A	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	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 multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	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
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)	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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	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)	acetylcholinesterase 1	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
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Onchocerca volvulus		Cholinesterase	574 aa	551 aa	29.9 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Cholinesterase	574 aa	560 aa	29.3 %
Echinococcus granulosus	BC026374 protein S09 family	Cholinesterase	574 aa	642 aa	34.4 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	472 aa	27.5 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	549 aa	29.5 %
Echinococcus multilocularis	neuroligin	Cholinesterase	574 aa	493 aa	26.2 %
Onchocerca volvulus		Cholinesterase	574 aa	586 aa	27.1 %
Onchocerca volvulus		Cholinesterase	574 aa	578 aa	25.3 %
Loa Loa (eye worm)	hypothetical protein	Cholinesterase	574 aa	573 aa	26.4 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Cholinesterase	574 aa	636 aa	34.9 %
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Cholinesterase	574 aa	590 aa	25.1 %
Loa Loa (eye worm)	hypothetical protein	Cholinesterase	574 aa	520 aa	27.1 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Cholinesterase	574 aa	547 aa	29.4 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Sema domain containing protein	0.0149	0.1686	0.2431
Brugia malayi	Carboxylesterase family protein	0.0082	0.0328	0.0474
Echinococcus multilocularis	plexin a4	0.0411	0.6934	1
Loa Loa (eye worm)	carboxylesterase	0.0082	0.0328	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1686	0.2431
Schistosoma mansoni	semaphorin 5-related	0.0149	0.1686	0.3
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0328	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1686	0.2431
Onchocerca volvulus	Tyrosine kinase homolog	0.0164	0.1977	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1686	0.2431
Loa Loa (eye worm)	hypothetical protein	0.0345	0.562	0.8104
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.0328	0.0474
Echinococcus granulosus	acetylcholinesterase	0.0082	0.0328	0.0328
Brugia malayi	Sema domain containing protein	0.0149	0.1686	0.2431
Schistosoma mansoni	plexin	0.0345	0.562	1
Brugia malayi	Plexin repeat family protein	0.0345	0.562	0.8104
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1686	0.2431
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0328	0.0474
Loa Loa (eye worm)	sema domain-containing protein	0.0149	0.1686	0.2431
Loa Loa (eye worm)	sema domain-containing protein	0.0149	0.1686	0.2431
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1686	0.2431
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.0328	0.0474
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Echinococcus granulosus	plexin a4	0.0411	0.6934	0.6934
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0065	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1686	0.2431
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.0328	0.0474
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0065	0	0.5
Brugia malayi	hypothetical protein	0.0149	0.1686	0.2431
Echinococcus multilocularis	semaphorin 5B	0.0149	0.1686	0.2431
Entamoeba histolytica	protein kinase domain containing protein	0.0088	0.0451	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.0328	0.0584
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.0328	0.0328
Echinococcus granulosus	semaphorin 5B	0.0149	0.1686	0.1686
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.0328	0.0474
Schistosoma mansoni	plexin	0.0196	0.2619	0.466
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Entamoeba histolytica	tyrosin kinase, putative	0.0088	0.0451	1
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Brugia malayi	hypothetical protein	0.0149	0.1686	0.2431
Loa Loa (eye worm)	hypothetical protein	0.0196	0.2619	0.3776
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0065	0	0.5
Onchocerca volvulus		0.0149	0.1686	0.0676
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0	0.5
Brugia malayi	plexin A	0.0411	0.6934	1
Loa Loa (eye worm)	plexin A	0.0411	0.6934	1
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0065	0	0.5
Onchocerca volvulus		0.0345	0.562	1
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0065	0	0.5
Schistosoma mansoni	hypothetical protein	0.0149	0.1686	0.3
Schistosoma mansoni	hypothetical protein	0.0149	0.1686	0.3
Echinococcus granulosus	semaphorin 1A	0.0149	0.1686	0.1686
Brugia malayi	Immunoglobulin I-set domain containing protein	0.02	0.2705	0.3901
Schistosoma mansoni	hypothetical protein	0.0196	0.2619	0.466
Brugia malayi	Carboxylesterase family protein	0.0082	0.0328	0.0474
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.02	0.2705	0.3901
Echinococcus multilocularis	hypothetical protein	0.0149	0.1686	0.2431
Echinococcus granulosus	acetylcholinesterase	0.0082	0.0328	0.0328

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.24	Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method	ChEMBL.	20926161
Inhibition (binding)	= 39.86 %	Inhibition of electric eel AChE at 100 uM preincubated for 5 mins by Ellman's method	ChEMBL.	20926161
Inhibition (binding)	= 91.97 %	Inhibition of horse serum BChE at 100 uM preincubated for 5 mins by Ellman's method	ChEMBL.	20926161

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: CHEMBL1629779

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 1464658