TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 510.398 | Formula: C26H25BrFN3O2
H donors: 2 H acceptors: 1 LogP: 5.41 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)c(CCNC(=O)/C=C/c1cc[n+](cc1)Cc1ccc(cc1)F)c[nH]2.[Br-]
InChi: 1S/C26H24FN3O2.BrH/c1-32-23-7-8-25-24(16-23)21(17-29-25)10-13-28-26(31)9-4-19-11-14-30(15-12-19)18-20-2-5-22(27)6-3-20;/h2-9,11-12,14-17,29H,10,13,18H2,1H3;1H/b9-4+;
InChiKey: LPDUYABSMASESU-JOKMOOFLSA-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	butyrylcholinesterase	Starlite/ChEMBL	References
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
Loa Loa (eye worm)	carboxylesterase	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	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
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)	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
Brugia malayi	Carboxylesterase family protein	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
Echinococcus granulosus	acetylcholinesterase	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
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
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %
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
Loa Loa (eye worm)	carboxylesterase	0.0164	0.4986	0.4986
Echinococcus granulosus	ccaat enhancer binding protein delta	0.001	0.0009	0.0009
Loa Loa (eye worm)	transcription factor SMAD2	0.013	0.3881	0.3881
Loa Loa (eye worm)	cell death specification protein 2	0.001	0.0009	0.0009
Echinococcus granulosus	neuroligin	0.0028	0.0583	0.0595
Schistosoma mansoni	thyrotroph embryonic factor related	0.001	0.0009	0.0009
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0583	0.0595
Brugia malayi	Carboxylesterase family protein	0.0164	0.4986	0.4986
Brugia malayi	Ubiquitin-like protein SMT3	0.0036	0.0845	0.0845
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0583	0.0583
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0583	0.0583
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1439	0.1439
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1439	0.1439
Onchocerca volvulus		0.0028	0.0583	0.0967
Brugia malayi	Cell death specification protein 2	0.001	0.0009	0.0009
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0583	0.0595
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4986	0.5084
Echinococcus multilocularis	ubiquitin	0.0013	0.0093	0.0095
Echinococcus multilocularis	ccaat enhancer binding protein delta ccaat enhancer binding protein beta	0.001	0.0009	0.0009
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0583	0.0583
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0583	0.0583
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0242	0.0242
Onchocerca volvulus		0.0028	0.0583	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4986	0.4986
Loa Loa (eye worm)	MH2 domain-containing protein	0.013	0.3881	0.3881
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.4986	0.4986
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0583	0.0583
Schistosoma mansoni	hypothetical protein	0.0017	0.0242	0.0242
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0583	0.0495
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0583	0.5
Schistosoma mansoni	hypothetical protein	0.0313	0.9807	0.9807
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0242	0.0242
Loa Loa (eye worm)	SMO-1 protein	0.0036	0.0845	0.0845
Leishmania major	small ubiquitin protein, putative	0.0036	0.0845	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0009
Brugia malayi	hypothetical protein	0.0028	0.0583	0.0583
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0583	0.0495
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0583	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0242	0.0247
Brugia malayi	hypothetical protein	0.0013	0.0093	0.0093
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.001	0.0009	0.0009
Echinococcus multilocularis	neuroligin	0.0028	0.0583	0.0595
Entamoeba histolytica	hypothetical protein	0.0013	0.0093	0.1007
Schistosoma mansoni	hypothetical protein	0.001	0.0009	0.0009
Echinococcus granulosus	ubiquitin	0.0013	0.0093	0.0095
Onchocerca volvulus		0.0028	0.0583	0.0967
Schistosoma mansoni	hypothetical protein	0.0017	0.0242	0.0242
Onchocerca volvulus		0.001	0.0009	0.0014
Brugia malayi	Carboxylesterase family protein	0.0028	0.0583	0.0583
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0242	0.0247
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.4986	0.5084
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0009
Giardia lamblia	Sentrin	0.0036	0.0845	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0242	0.0247
Toxoplasma gondii	small ubiquitin family modifier, putative	0.0036	0.0845	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0583	0.0595
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0093	0.0093
Schistosoma mansoni	gliotactin	0.0028	0.0583	0.0583
Schistosoma mansoni	hypothetical protein	0.0017	0.0242	0.0242
Trypanosoma cruzi	small ubiquitin protein, putative	0.0036	0.0845	0.5
Brugia malayi	Carboxylesterase family protein	0.0028	0.0583	0.0583
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.4986	0.5084
Onchocerca volvulus		0.0028	0.0583	0.0967
Brugia malayi	N-terminal motif family protein	0.0196	0.6029	0.6029
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0242	0.0247
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4986	0.5084
Plasmodium vivax	small ubiquitin-related modifier, putative	0.0036	0.0845	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0583	0.0595
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0583	0.5
Echinococcus multilocularis	X box binding protein 1	0.0313	0.9807	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0009
Brugia malayi	hypothetical protein	0.001	0.0009	0.0009
Schistosoma mansoni	hypothetical protein	0.0017	0.0242	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0583	0.0583
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0583	0.0595
Loa Loa (eye worm)	hypothetical protein	0.0196	0.6029	0.6029
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.4986	0.4986
Echinococcus multilocularis	Small ubiquitin modifier 2	0.0036	0.0845	0.0862
Loa Loa (eye worm)	bZIP transcription factor family protein	0.001	0.0009	0.0009
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4986	0.5084
Trypanosoma brucei	small ubiquitin-related modifier	0.0036	0.0845	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0845	0.0759
Echinococcus multilocularis	cyclic AMP responsive element binding protein	0.001	0.0009	0.0009
Schistosoma mansoni	hypothetical protein	0.0037	0.0885	0.0885
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0009
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.001	0.0009	0.0009
Schistosoma mansoni	transcriptional factor nfil3/e4bp4	0.001	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0583	0.0583
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0583	0.0583
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0583	0.0583
Brugia malayi	Carboxylesterase family protein	0.0028	0.0583	0.0583
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0242	0.0242
Echinococcus granulosus	GPCR family 2	0.0017	0.0242	0.0247
Brugia malayi	hypothetical protein	0.001	0.0009	0.0009
Plasmodium falciparum	small ubiquitin-related modifier	0.0036	0.0845	0.5
Schistosoma mansoni	par domain protein	0.001	0.0009	0.0009
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0583	0.0595
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0885	0.0885
Brugia malayi	Carboxylesterase family protein	0.0164	0.4986	0.4986
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1439	0.1439
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1439	0.1439
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0242	0.0242
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0196	0.6029	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0583	0.0583
Echinococcus multilocularis	protocadherin 11	0.001	0.0009	0.0009
Onchocerca volvulus		0.0028	0.0583	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0583	0.0583
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4986	0.5084
Echinococcus multilocularis	protocadherin 11	0.001	0.0009	0.0009
Onchocerca volvulus		0.001	0.0009	0.0014
Brugia malayi	bZIP transcription factor family protein	0.001	0.0009	0.0009
Brugia malayi	Carboxylesterase family protein	0.0028	0.0583	0.0583
Onchocerca volvulus		0.001	0.0009	0.0014
Echinococcus granulosus	transcriptional factor nfil3:e4bp4	0.001	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4986	0.4986
Entamoeba histolytica	ubiquitin like protein	0.0036	0.0845	1
Brugia malayi	Hepatic leukemia factor	0.001	0.0009	0.0009
Schistosoma mansoni	hypothetical protein	0.001	0.0009	0.0009
Echinococcus granulosus	X box binding protein 1	0.0313	0.9807	1
Brugia malayi	MH2 domain containing protein	0.013	0.3881	0.3881
Brugia malayi	Cell death specification protein 2	0.001	0.0009	0.0009
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.001	0.0009	0.0009
Echinococcus multilocularis	transcriptional factor nfil3:e4bp4	0.001	0.0009	0.0009
Schistosoma mansoni	ubiquitin-like protein sumo/smt3-related	0.0036	0.0845	0.0845
Trypanosoma cruzi	small ubiquitin protein, putative	0.0036	0.0845	0.5
Brugia malayi	Cell death specification protein 2	0.001	0.0009	0.0009
Brugia malayi	hypothetical protein	0.001	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0583	0.0583
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0583	0.0583
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0583	0.0583
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.001	0.0009	0.0009
Echinococcus granulosus	protocadherin 11	0.001	0.0009	0.0009
Echinococcus granulosus	protocadherin 11	0.001	0.0009	0.0009
Onchocerca volvulus		0.0013	0.0093	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0885	0.0885
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0583	0.0583
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0242	0.0247
Echinococcus granulosus	Small ubiquitin modifier 2	0.0036	0.0845	0.0862
Onchocerca volvulus		0.001	0.0009	0.0014

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.21 uM	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method	ChEMBL.	26363866
IC50 (binding)	= 0.71 uM	Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method	ChEMBL.	26363866

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: CHEMBL3628183

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 1943707