TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 527.45 | Formula: C27H31BrN2O4
H donors: 0 H acceptors: 0 LogP: 5.83 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1OCCCN1CCCCC1)c[n+]1c(c2)c2cc3OCOc3cc2CC1.[Br-]
InChi: 1S/C27H31N2O4.BrH/c1-30-24-7-6-19-14-23-21-16-26-25(32-18-33-26)15-20(21)8-12-29(23)17-22(19)27(24)31-13-5-11-28-9-3-2-4-10-28;/h6-7,14-17H,2-5,8-13,18H2,1H3;1H/q+1;/p-1
InChiKey: ILFHZMLKSSKRPL-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
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References
Equus caballus	Butyrylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	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
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
Echinococcus multilocularis	acetylcholinesterase	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	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
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
Schistosoma mansoni	gliotactin	Butyrylcholinesterase	602 aa	587 aa	28.1 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Onchocerca volvulus		Butyrylcholinesterase	602 aa	578 aa	25.4 %
Echinococcus granulosus	neuroligin	Butyrylcholinesterase	602 aa	492 aa	24.2 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Butyrylcholinesterase	602 aa	554 aa	35.9 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Onchocerca volvulus		Butyrylcholinesterase	602 aa	551 aa	30.1 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Onchocerca volvulus	Putative nuclear protein	Butyrylcholinesterase	602 aa	573 aa	41.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0533	0.55
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.004	0.0969	0.0969
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.004	0.0969	0.5
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0588	0.0588
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0023	0.0461	0.4759
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0588	0.0588
Schistosoma mansoni	cpg binding protein	0.0063	0.1666	0.1666
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0533	0.55
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0588	0.0588
Schistosoma mansoni	hypothetical protein	0.0035	0.0817	0.0817
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0164	0.1697
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0588	0.0588
Brugia malayi	Carboxylesterase family protein	0.0028	0.0588	0.1255
Brugia malayi	latrophilin 2 splice variant baaae	0.0076	0.205	0.4374
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.004	0.0969	0.0969
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0588	0.0588
Echinococcus granulosus	GPCR family 2	0.0035	0.0817	0.0817
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0588	0.6071
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.004	0.0969	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0015	0.0204	0.0204
Trichomonas vaginalis	ran, putative	0.0023	0.0461	0.4759
Brugia malayi	Carboxylesterase family protein	0.0164	0.4688	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.4688	0.4688
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0715	0.0715
Plasmodium falciparum	importin beta, putative	0.0032	0.0715	0.7373
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0164	0.1697
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.4688	0.4688
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0164	0.1697
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0164	0.1697
Treponema pallidum	exodeoxyribonuclease (exoA)	0.004	0.0969	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0715	0.0715
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0715	0.7373
Brugia malayi	CXXC zinc finger family protein	0.006	0.1562	0.3333
Brugia malayi	RNA, U transporter 1	0.0091	0.2484	0.5299
Leishmania major	GTP-binding protein, putative	0.0023	0.0461	0.4759
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0023	0.0461	0.4759
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0588	0.0588
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0164	0.1697
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.004	0.0969	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0015	0.0204	0.0204
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4688	0.4688
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0015	0.0204	0.0204
Schistosoma mansoni	hypothetical protein	0.0035	0.0817	0.0817
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0817	0.0817
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.0969	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0164	0.1697
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0817	0.1744
Trichomonas vaginalis	ap endonuclease, putative	0.004	0.0969	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.3113	0.3113
Onchocerca volvulus		0.0028	0.0588	0.3765
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0023	0.0461	0.145
Brugia malayi	hypothetical protein	0.0028	0.0588	0.1255
Trichomonas vaginalis	ap endonuclease, putative	0.004	0.0969	1
Schistosoma mansoni	importin beta-1	0.0032	0.0715	0.0715
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0588	0.0588
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4688	0.4688
Onchocerca volvulus		0.006	0.1562	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0164	0.1697
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0015	0.0204	0.0204
Echinococcus multilocularis	cpg binding protein	0.0063	0.1666	0.1666
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0014	0.0014
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0715	0.0715
Leishmania major	importin beta-1 subunit, putative	0.0026	0.0533	0.55
Echinococcus granulosus	cpg binding protein	0.0063	0.1666	0.1666
Schistosoma mansoni	ap endonuclease	0.004	0.0969	0.0969
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4688	0.4688
Onchocerca volvulus		0.0028	0.0588	0.3765
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0023	0.0461	0.0461
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.004	0.0969	1
Schistosoma mansoni	hypothetical protein	0.0076	0.205	0.205
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0817	0.1744
Onchocerca volvulus		0.0028	0.0588	0.3765
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.4688	0.4688
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0019	0.0314	0.0314
Trichomonas vaginalis	helicase, putative	0.0014	0.0164	0.1697
Brugia malayi	Carboxylesterase family protein	0.0028	0.0588	0.1255
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0023	0.0461	0.4759
Onchocerca volvulus		0.0028	0.0588	0.3765
Schistosoma mansoni	gliotactin	0.0028	0.0588	0.0588
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.004	0.0969	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0023	0.0461	0.0984
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0588	0.0588
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0026	0.0533	0.55
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.004	0.0969	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0164	0.1697
Schistosoma mansoni	ap endonuclease	0.004	0.0969	0.0969
Onchocerca volvulus		0.0028	0.0588	0.3765
Brugia malayi	Carboxylesterase family protein	0.0164	0.4688	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0588	0.0588
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.4688	0.4688
Toxoplasma gondii	exonuclease III APE	0.004	0.0969	0.3048
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0588	0.0588
Entamoeba histolytica	hypothetical protein	0.0026	0.0533	0.55
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.004	0.0969	1
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0588	0.0588
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0164	0.1697
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.0969	1
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0817	0.0817
Schistosoma mansoni	ran	0.0023	0.0461	0.0461
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0164	0.1697
Toxoplasma gondii	HEAT repeat-containing protein	0.0032	0.0715	0.2247
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0164	0.1697
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0588	0.6071
Loa Loa (eye worm)	CXXC zinc finger family protein	0.006	0.1562	0.1562
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0715	0.7373
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0817	0.0817
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0114	0.3179	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0164	0.1697
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0164	0.1697
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0023	0.0461	0.4759
Plasmodium vivax	importin-beta 2, putative	0.0032	0.0715	0.7373
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0588	0.6071
Brugia malayi	Carboxylesterase family protein	0.0028	0.0588	0.1255
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0588	0.0588
Schistosoma mansoni	cpg binding protein	0.006	0.1562	0.1562
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0588	0.6071
Schistosoma mansoni	hypothetical protein	0.0035	0.0817	0.0817
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0588	0.0588
Schistosoma mansoni	hypothetical protein	0.0035	0.0817	0.0817
Brugia malayi	exodeoxyribonuclease III family protein	0.004	0.0969	0.2067
Entamoeba histolytica	Ran family GTPase	0.0023	0.0461	0.4759
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0164	0.1697
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4688	0.4688
Brugia malayi	Importin beta-1 subunit	0.0032	0.0715	0.1524
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0127	0.3589	0.3589
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0817	0.0817
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0015	0.0204	0.0204
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4688	0.4688
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0588	0.0588
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.004	0.0969	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0164	0.1697
Schistosoma mansoni	cpg binding protein	0.0063	0.1666	0.1666
Loa Loa (eye worm)	hypothetical protein	0.0076	0.205	0.205
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0817	0.0817
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.034	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0588	0.0588
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0588	0.0588
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0111	0.3113	0.664
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0588	0.0588
Brugia malayi	F/Y-rich N-terminus family protein	0.0018	0.0307	0.0655
Loa Loa (eye worm)	histone methyltransferase	0.0019	0.0314	0.0314
Brugia malayi	Carboxylesterase family protein	0.0028	0.0588	0.1255
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0111	0.3113	0.3113
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0023	0.0461	0.0461
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0164	0.1697
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0588	0.0588
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0588	0.0588
Echinococcus multilocularis	neuroligin	0.0028	0.0588	0.0588
Schistosoma mansoni	hypothetical protein	0.034	1	1
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0023	0.0461	0.4759
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0023	0.0461	0.4759
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0588	0.6071
Trichomonas vaginalis	importin beta-1, putative	0.0026	0.0533	0.55
Echinococcus multilocularis	snurportin 1	0.034	1	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.004	0.0969	0.0969
Loa Loa (eye worm)	carboxylesterase	0.0164	0.4688	0.4688
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4688	0.4688
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0588	0.0588
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.004	0.0969	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0164	0.1697
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0817	0.0817
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0588	0.0588
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0023	0.0461	0.0461
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0817	0.0817
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0019	0.0314	0.0314
Schistosoma mansoni	ran	0.0023	0.0461	0.0461
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0111	0.3113	0.664
Echinococcus granulosus	neuroligin	0.0028	0.0588	0.0588

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.052 uM	Inhibition of electric eel AChE after 15 mins by Ellman's method using acetylcholine as substrate	ChEMBL.	20880702
IC50 (binding)	= 2.59 uM	Inhibition of equine BChE after 15 mins by Ellman's method using acetylcholine as substrate	ChEMBL.	20880702
IC50 (binding)	= 2.97 uM	Inhibition of equine BChE after 15 mins by Ellman's method using butyrylcholine as substrate	ChEMBL.	20880702

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: CHEMBL1270025

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1253369