TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 577.426 | Formula: C28H25BrN4O5
H donors: 0 H acceptors: 2 LogP: 6.24 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1OCCCOn1nnc3c1cccc3)c[n+]1c(c2)c2cc3OCOc3cc2CC1.[Br-]
InChi: 1S/C28H25N4O5.BrH/c1-33-25-8-7-18-13-24-20-15-27-26(35-17-36-27)14-19(20)9-10-31(24)16-21(18)28(25)34-11-4-12-37-32-23-6-3-2-5-22(23)29-30-32;/h2-3,5-8,13-16H,4,9-12,17H2,1H3;1H/q+1;/p-1
InChiKey: CNYNXTDEJYBPOF-UHFFFAOYSA-M

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
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	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
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
Loa Loa (eye worm)	hypothetical protein	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
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
Brugia malayi	Carboxylesterase family protein	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
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Onchocerca volvulus		Cholinesterase	574 aa	578 aa	25.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Onchocerca volvulus		Cholinesterase	574 aa	551 aa	29.9 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0018	0.006	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.8505	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0867	0.1019
Brugia malayi	hypothetical protein	0.0043	0.1491	0.1753
Brugia malayi	Carboxylesterase family protein	0.0028	0.0606	0.0712
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.8505	0.8496
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0606	0.0549
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0606	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0018	0.006	0.007
Brugia malayi	Carboxylesterase family protein	0.0028	0.0606	0.0712
Schistosoma mansoni	jumonji domain containing protein	0.0068	0.2974	0.2932
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0018	0.006	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.006	0.007
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0606	0.0549
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0068	0.2942	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0606	0.0712
Schistosoma mansoni	lamin	0.0032	0.0867	0.0812
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0068	0.2974	0.2932
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0606	0.0712
Loa Loa (eye worm)	jmjC domain-containing protein	0.0068	0.2974	0.3497
Brugia malayi	Carboxylesterase family protein	0.0028	0.0606	0.0712
Brugia malayi	jmjC domain containing protein	0.0018	0.006	0.007
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.1491	0.144
Brugia malayi	Carboxylesterase family protein	0.0164	0.8505	1
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0867	0.1019
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0606	0.0549
Loa Loa (eye worm)	carboxylesterase	0.0164	0.8505	1
Entamoeba histolytica	hypothetical protein	0.0043	0.1491	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0833	0.0979
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0606	0.0549
Echinococcus multilocularis	lamin	0.0032	0.0867	0.0812
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.2942	0.2899
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0068	0.2942	0.2899
Echinococcus multilocularis	geminin	0.0189	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0068	0.2974	0.2932
Brugia malayi	Carboxylesterase family protein	0.0164	0.8505	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.2942	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0068	0.2942	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.006	0.007
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0606	0.0712
Onchocerca volvulus		0.0032	0.0867	1
Schistosoma mansoni	gliotactin	0.0028	0.0606	0.0549
Entamoeba histolytica	hypothetical protein	0.0043	0.1491	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.8505	0.8496
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0068	0.2974	0.2932
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0606	0.5
Echinococcus multilocularis	neuroligin	0.0028	0.0606	0.0549
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0606	0.0549
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0867	0.0812
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.006	0.007
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0606	0.0712
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0867	0.1019
Echinococcus granulosus	acetylcholinesterase	0.0164	0.8505	0.8496
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0606	0.0549
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0606	0.0549
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.1491	0.144
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0018	0.006	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0606	0.5
Echinococcus granulosus	lamin dm0	0.0032	0.0867	0.0812
Echinococcus granulosus	lysine specific demethylase 5A	0.0068	0.2974	0.2932
Schistosoma mansoni	hypothetical protein	0.0189	1	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.8505	1
Echinococcus granulosus	intermediate filament protein	0.0032	0.0867	0.0812
Brugia malayi	jmjC domain containing protein	0.0018	0.006	0.007
Echinococcus granulosus	lamin	0.0032	0.0867	0.0812
Loa Loa (eye worm)	hypothetical protein	0.0018	0.006	0.007
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.8505	0.8496
Entamoeba histolytica	hypothetical protein	0.0043	0.1491	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0068	0.2974	0.2932
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0606	0.0712
Echinococcus multilocularis	musashi	0.0032	0.0867	0.0812
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0867	0.1019
Brugia malayi	jmjC domain containing protein	0.0018	0.006	0.007
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.1491	0.144
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0068	0.2974	0.2932
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0606	0.0549
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0018	0.006	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0068	0.2942	1
Onchocerca volvulus		0.0032	0.0867	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0606	0.0712
Echinococcus granulosus	neuroligin	0.0028	0.0606	0.0549
Entamoeba histolytica	hypothetical protein	0.0043	0.1491	0.5
Brugia malayi	intermediate filament protein	0.0032	0.0867	0.1019
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.8505	0.8496
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.2942	1
Brugia malayi	jmjC domain containing protein	0.0068	0.2974	0.3497
Brugia malayi	hypothetical protein	0.0028	0.0606	0.0712
Schistosoma mansoni	hypothetical protein	0.0189	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.8505	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.006	0.007
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0606	0.0549
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0606	0.0712
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.8505	0.8496
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0068	0.2942	0.2899
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0606	0.0549
Brugia malayi	Carboxylesterase family protein	0.0028	0.0606	0.0712
Echinococcus multilocularis	lamin dm0	0.0032	0.0867	0.0812
Schistosoma mansoni	hypothetical protein	0.0043	0.1491	0.144
Brugia malayi	jmjC domain containing protein	0.0068	0.2974	0.3497
Schistosoma mansoni	lamin	0.0032	0.0867	0.0812
Plasmodium vivax	JmjC domain containing protein	0.0018	0.006	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0606	0.0549
Echinococcus granulosus	acetylcholinesterase	0.0164	0.8505	0.8496
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0606	0.0549
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.2942	0.2899
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.2942	1
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0606	0.0712
Brugia malayi	jmjC domain containing protein	0.0018	0.006	0.007

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.359 uM	Inhibition of electric eel AChE by modified Ellman method	ChEMBL.	20056426
IC50 (binding)	= 2.89 uM	Inhibition of horse serum BChE by Ellman's method	ChEMBL.	20056426

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: CHEMBL606203

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 1101504