TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.528 | Formula: C26H30N2O3
H donors: 0 H acceptors: 1 LogP: 4.16 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=c1oc2cc(OCCN3CCN(CC3)Cc3ccccc3)ccc2c2c1CCCC2
InChi: 1S/C26H30N2O3/c29-26-24-9-5-4-8-22(24)23-11-10-21(18-25(23)31-26)30-17-16-27-12-14-28(15-13-27)19-20-6-2-1-3-7-20/h1-3,6-7,10-11,18H,4-5,8-9,12-17,19H2
InChiKey: OHDDRPINWQDGEH-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

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
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
Loa Loa (eye worm)	carboxylesterase	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
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
Echinococcus granulosus	acetylcholinesterase	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)	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
Schistosoma japonicum	Acetylcholinesterase 1 precursor, 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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	lipoxygenase	0.0115	1	1
Echinococcus granulosus	neuroligin	0.0014	0.0098	0.0098
Echinococcus granulosus	acetylcholinesterase	0.0082	0.6762	0.6762
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0098	0.0146
Echinococcus granulosus	acetylcholinesterase	0.0082	0.6762	0.6762
Onchocerca volvulus		0.0019	0.0625	0.422
Echinococcus granulosus	death domain containing protein	0.0014	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0143	0.0212
Schistosoma mansoni	hypothetical protein	0.0019	0.0625	0.0532
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0014	0.0132	0.005
Trichomonas vaginalis	spcc417.12 protein, putative	0.0014	0.0098	0.5
Echinococcus granulosus	intermediate filament protein	0.0027	0.1347	0.1347
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0014	0.0132	0.0194
Schistosoma mansoni	lamin	0.0027	0.1347	0.1261
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.6762	0.6762
Loa Loa (eye worm)	carboxylesterase	0.0082	0.6762	1
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0014	0.0143	0.0045
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0014	0.0132	0.0132
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.3159	0.3091
Echinococcus granulosus	Ankyrin	0.0014	0.0143	0.0143
Onchocerca volvulus		0.0027	0.1347	1
Brugia malayi	intermediate filament protein	0.0027	0.1347	0.1874
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0625	0.0625
Schistosoma mansoni	polycystin 1-related	0.0019	0.0625	0.0532
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0014	0.0098	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0014	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0098	0.0146
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.3159	0.3159
Loa Loa (eye worm)	doublecortin family protein	0.0019	0.0625	0.0925
Echinococcus multilocularis	lamin dm0	0.0027	0.1347	0.1347
Brugia malayi	Cytochrome P450 family protein	0.0044	0.3086	0.4483
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.3159	0.3159
Schistosoma mansoni	lipoxygenase	0.008	0.6613	0.6579
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1347	0.1992
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.6762	0.6762
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0098	0.0146
Brugia malayi	Uncoordinated protein 44	0.0014	0.0132	0.005
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.3159	0.3091
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0625	0.0625
Schistosoma mansoni	lamin	0.0027	0.1347	0.1261
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.6762	0.673
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0014	0.0098	0.5
Echinococcus multilocularis	netrin receptor unc 5	0.0014	0.0132	0.0132
Echinococcus granulosus	Polycystic kidney disease protein	0.0019	0.0625	0.0625
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0115	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.3159	0.4593
Echinococcus granulosus	para nitrobenzyl esterase	0.0014	0.0098	0.0098
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0098	0.0146
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.1347	0.1992
Echinococcus granulosus	netrin receptor unc 5	0.0014	0.0132	0.0132
Schistosoma mansoni	rab6-interacting	0.0019	0.0625	0.0532
Echinococcus granulosus	BC026374 protein S09 family	0.0014	0.0098	0.0098
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.3159	0.3091
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.3159	0.3159
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0132	0.0194
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.6762	1
Brugia malayi	Death domain containing protein	0.0014	0.0132	0.005
Onchocerca volvulus	Netrin receptor homolog	0.0014	0.0132	0.0264
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0014	0.0098	0.5
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0625	0.0625
Loa Loa (eye worm)	hypothetical protein	0.0082	0.6762	1
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0073	0.5853	0.5853
Echinococcus multilocularis	neuroligin	0.0014	0.0098	0.0098
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.3159	0.3159
Echinococcus multilocularis	para nitrobenzyl esterase	0.0014	0.0098	0.0098
Echinococcus multilocularis	musashi	0.0027	0.1347	0.1347
Mycobacterium ulcerans	carboxylesterase, LipT	0.0014	0.0098	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0138	0.0204
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0014	0.0098	0.5
Echinococcus granulosus	lamin dm0	0.0027	0.1347	0.1347
Echinococcus granulosus	RUN	0.0019	0.0625	0.0625
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0625	0.0925
Onchocerca volvulus		0.0019	0.0625	0.422
Brugia malayi	hypothetical protein	0.0019	0.0625	0.0791
Echinococcus granulosus	lamin	0.0027	0.1347	0.1347
Schistosoma mansoni	netrin receptor unc5	0.0014	0.0132	0.0033
Schistosoma mansoni	loxhd1	0.0019	0.0625	0.0532
Brugia malayi	Carboxylesterase family protein	0.0082	0.6762	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0098	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0098	0.0146
Echinococcus multilocularis	lamin	0.0027	0.1347	0.1347
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.1347	0.1874
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0073	0.5853	0.5853
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0138	0.006
Echinococcus multilocularis	RUN	0.0019	0.0625	0.0625
Brugia malayi	Doublecortin family protein	0.0019	0.0625	0.0791
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.6762	0.6762
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0098	0.0146
Loa Loa (eye worm)	cytochrome P450 family protein	0.0044	0.3086	0.4564
Brugia malayi	Protein kinase domain containing protein	0.0014	0.0132	0.005
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0625	0.0625
Schistosoma mansoni	hypothetical protein	0.0014	0.0132	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0082	0.6762	1
Schistosoma mansoni	intermediate filament proteins	0.0027	0.1347	0.1261
Echinococcus multilocularis	Polycystic kidney disease protein	0.0019	0.0625	0.0625
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0014	0.0098	0.0098
Plasmodium vivax	multidomain scavenger receptor, putative	0.0019	0.0625	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1299	0.1921
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0625	0.0925
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0098	0.0146
Brugia malayi	Carboxylesterase family protein	0.0082	0.6762	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.3159	0.4672
Brugia malayi	hypothetical protein	0.0019	0.0625	0.0791
Echinococcus multilocularis	Ankyrin	0.0014	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0098	0.0146
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0014	0.0132	0.0132
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.1347	0.1992
Plasmodium falciparum	LCCL domain-containing protein	0.0019	0.0625	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0014	0.0098	0.0098
Schistosoma mansoni	rab6-interacting	0.0019	0.0625	0.0532
Onchocerca volvulus		0.0027	0.1347	1
Schistosoma mansoni	ankyrin 23/unc44	0.0014	0.0132	0.0033
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.6762	0.6762

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.3 uM	Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method	ChEMBL.	25189690
IC50 (binding)	= 32 uM	Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method	ChEMBL.	25189690

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: CHEMBL3335029

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 930793