TDR Targets

Basic information

Technical information

TDR Targets ID: 282120
Name: 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium -1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyrid in-1-ium-4-yl]azepane dibromide
MW: 720.623 | Formula: C38H48Br2N4
H donors: 0 H acceptors: 0 LogP: 10.04 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: C1CCCCN(C1)c1cc[n+](cc1)Cc1ccc(cc1)CCc1ccc(cc1)C[n+]1ccc(cc1)N1CCCCCC1.[Br-].[Br-]
InChi: 1S/C38H48N4.2BrH/c1-2-6-24-41(23-5-1)37-19-27-39(28-20-37)31-35-15-11-33(12-16-35)9-10-34-13-17-36(18-14-34)32-40-29-21-38(22-30-40)42-25-7-3-4-8-26-42;;/h11-22,27-30H,1-10,23-26,31-32H2;2*1H/q+2;;/p-2
InChiKey: ZECXCOPYERGQMQ-UHFFFAOYSA-L

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

1-[1-[[4-[2-[4-[[4-(1-azepanyl)-1-pyridin-1-iumyl]methyl]phenyl]ethyl]phenyl]methyl]-4-pyridin-1-iumyl]azepane dibromide
1-[1-[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]benzyl]pyridin-1-ium-4-yl]azepane dibromide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Equus caballus	Butyrylcholinesterase	Starlite/ChEMBL	References
Homo sapiens	choline kinase alpha	Starlite/ChEMBL	References
Bos taurus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K00866 choline kinase [EC2.7.1.32], putative	Get druggable targets OG5_127835	All targets in OG5_127835
Plasmodium vivax	choline kinase, putative	Get druggable targets OG5_127835	All targets in OG5_127835
Neospora caninum	choline kinase, putative	Get druggable targets OG5_127835	All targets in OG5_127835
Cryptosporidium hominis	choline kinase GmCK2p-like protein	Get druggable targets OG5_127835	All targets in OG5_127835
Loa Loa (eye worm)	choline/ethanolamine kinase	Get druggable targets OG5_127835	All targets in OG5_127835
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Theileria parva	choline kinase, putative	Get druggable targets OG5_127835	All targets in OG5_127835
Theileria parva	choline kinase, putative	Get druggable targets OG5_127835	All targets in OG5_127835
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	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
Toxoplasma gondii	phosphotransferase enzyme family protein	Get druggable targets OG5_127835	All targets in OG5_127835
Plasmodium falciparum	choline kinase	Get druggable targets OG5_127835	All targets in OG5_127835
Loa Loa (eye worm)	acetylcholinesterase 1	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 granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Choline/ethanolamine kinase family protein	Get druggable targets OG5_127835	All targets in OG5_127835
Plasmodium berghei	choline kinase	Get druggable targets OG5_127835	All targets in OG5_127835
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
Echinococcus multilocularis	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
Plasmodium knowlesi	choline kinase, putative	Get druggable targets OG5_127835	All targets in OG5_127835
Plasmodium yoelii	choline kinase GmCK2p-like protein, putative	Get druggable targets OG5_127835	All targets in OG5_127835
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Cryptosporidium parvum	putative choline kinase	Get druggable targets OG5_127835	All targets in OG5_127835
Candida albicans	likely choline kinase similar to S. cerevisiae CKI1 (YLR133W)	Get druggable targets OG5_127835	All targets in OG5_127835
Theileria parva	choline kinase, putative	Get druggable targets OG5_127835	All targets in OG5_127835
Echinococcus multilocularis	choline:ethanolamine kinase	Get druggable targets OG5_127835	All targets in OG5_127835
Brugia malayi	Carboxylesterase family 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
Echinococcus granulosus	choline:ethanolamine kinase	Get druggable targets OG5_127835	All targets in OG5_127835
Theileria parva	choline kinase, putative	Get druggable targets OG5_127835	All targets in OG5_127835
Theileria parva	choline kinase, putative	Get druggable targets OG5_127835	All targets in OG5_127835
Loa Loa (eye worm)	carboxylesterase	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
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	613 aa	627 aa	34.0 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	613 aa	26.8 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	569 aa	31.3 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	613 aa	572 aa	41.6 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	491 aa	26.7 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	613 aa	564 aa	30.3 %
Schistosoma mansoni	gliotactin	Butyrylcholinesterase	602 aa	587 aa	28.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	573 aa	26.5 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	613 aa	627 aa	33.8 %
Echinococcus granulosus	neuroligin	Butyrylcholinesterase	602 aa	492 aa	24.2 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	552 aa	31.3 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	613 aa	511 aa	39.9 %
Trypanosoma brucei	choline/ethanolamine kinase	choline kinase alpha	457 aa	474 aa	22.1 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	613 aa	534 aa	23.2 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	561 aa	24.6 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	565 aa	26.0 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	613 aa	601 aa	23.6 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	613 aa	527 aa	32.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0089	0.0089
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.5165	0.5165
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1215	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0164	0.5165	0.5165
Schistosoma mansoni	ferritin	0.0008	0.0018	0.0018
Entamoeba histolytica	hypothetical protein	0.0036	0.0945	0.915
Brugia malayi	Importin beta-1 subunit	0.0029	0.0707	0.1368
Treponema pallidum	bacterioferrin (TpF1)	0.0008	0.0018	0.0183
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0089	0.0089
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1215	0.1215
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0038	0.1003	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0707	0.0707
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0038	0.1003	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0945	0.915
Schistosoma mansoni	ap endonuclease	0.0038	0.1003	0.1003
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1215	0.1215
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0089	0.0089
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0525	0.5232
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0089	0.0089
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0089	0.1348
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0089	0.0089
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1215	0.1215
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0707	0.7043
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.5165	0.5165
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0662	0.0662
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0453	0.3316
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0453	0.0453
Loa Loa (eye worm)	RNA binding protein	0.0064	0.1856	0.1856
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.1003	0.8731
Entamoeba histolytica	hypothetical protein	0.0036	0.0945	0.915
Loa Loa (eye worm)	hypothetical protein	0.001	0.0089	0.0089
Loa Loa (eye worm)	hypothetical protein	0.001	0.0089	0.0089
Onchocerca volvulus		0.0028	0.0662	1
Echinococcus multilocularis	ferritin	0.0008	0.0018	0.0018
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0662	0.0662
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0525	0.4568
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0038	0.1003	0.972
Echinococcus multilocularis	neuroligin	0.0028	0.0662	0.0662
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0089	0.0089
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0089	0.0089
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0662	0.0662
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0089	0.0089
Echinococcus granulosus	neuroligin	0.0028	0.0662	0.0662
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0089	0.0089
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.1149	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.1149	0.1149
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0089	0.0173
Leishmania major	GTP-binding protein, putative	0.0021	0.0453	0.4515
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0662	0.0662
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0945	0.0945
Echinococcus granulosus	importin subunit beta 1	0.0029	0.0707	0.0707
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.1856	0.1856
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0089	0.0089
Entamoeba histolytica	hypothetical protein	0.0024	0.0525	0.5085
Brugia malayi	Choline/ethanolamine kinase family protein	0.0049	0.1366	0.2645
Schistosoma mansoni	ferritin light chain	0.0008	0.0018	0.0018
Brugia malayi	Carboxylesterase family protein	0.0028	0.0662	0.1281
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0038	0.1003	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0089	0.0089
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1215	0.1215
Brugia malayi	hypothetical protein	0.0036	0.0945	0.1829
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0453	0.0877
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0453	0.4515
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0089	0.0089
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.1032	0.7557
Echinococcus multilocularis	snurportin 1	0.031	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0089	0.0089
Echinococcus granulosus	histone acetyltransferase KAT2B	0.014	0.4384	0.4384
Brugia malayi	Carboxylesterase family protein	0.0164	0.5165	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.1149	0.8412
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.0707	0.0707
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0038	0.1003	0.1003
Mycobacterium tuberculosis	Bacterioferritin BfrB	0.0008	0.0018	0.0183
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0089	0.0089
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0144	0.4517	0.4517
Brugia malayi	steroid hormone receptor	0.001	0.0089	0.0173
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0089	0.0089
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0707	0.7043
Echinococcus granulosus	acetylcholinesterase	0.0164	0.5165	0.5165
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0662	0.6596
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1215	0.1215
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0038	0.1003	1
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0525	0.5232
Brugia malayi	ecdysteroid receptor	0.001	0.0089	0.0173
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0525	0.4568
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0089	0.0089
Schistosoma mansoni	apoferritin-2	0.0008	0.0018	0.0018
Schistosoma mansoni	coup transcription factor	0.001	0.0089	0.0089
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1215	0.2352
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0662	0.0662
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0089	0.0089
Entamoeba histolytica	Ran family GTPase	0.0021	0.0453	0.4389
Loa Loa (eye worm)	hypothetical protein	0.001	0.0089	0.0089
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.1149	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0089	0.0089
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.1856	0.1856
Loa Loa (eye worm)	hypothetical protein	0.001	0.0089	0.0089
Echinococcus granulosus	tar DNA binding protein	0.0064	0.1856	0.1856
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0089	0.0089
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0089	0.1348
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.1003	0.1943
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.5165	0.5165
Echinococcus granulosus	choline:ethanolamine kinase	0.0049	0.1366	0.1366
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.1032	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0038	0.1003	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0089	0.0089
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.5165	0.5165
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0089	0.0089
Brugia malayi	Carboxylesterase family protein	0.0028	0.0662	0.1281
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.0453	0.3316
Brugia malayi	RNA, U transporter 1	0.0083	0.2478	0.4796
Schistosoma mansoni	hypothetical protein	0.0036	0.0945	0.0945
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0662	0.0662
Echinococcus granulosus	ferritin	0.0008	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0662	0.0662
Brugia malayi	RNA binding protein	0.0064	0.1856	0.3594
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0089	0.0173
Onchocerca volvulus		0.0028	0.0662	1
Plasmodium vivax	importin-beta 2, putative	0.0029	0.0707	0.5173
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0089	0.0089
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0089	0.0089
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.1856	0.1856
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0089	0.1348
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0089	0.0173
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0038	0.1003	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0945	0.0945
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0089	0.0089
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0038	0.1003	1
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.1003	0.8731
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0038	0.1003	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0662	0.0662
Brugia malayi	hypothetical protein	0.0028	0.0662	0.1281
Echinococcus granulosus	expressed protein	0.0008	0.0018	0.0018
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0662	0.6596
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0089	0.0089
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0089	0.0173
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.0662	0.5759
Schistosoma mansoni	ran	0.0021	0.0453	0.0453
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0662	0.0662
Loa Loa (eye worm)	hypothetical protein	0.001	0.0089	0.0089
Mycobacterium tuberculosis	Probable bacterioferritin BfrA	0.0008	0.0018	0.0183
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0089	0.0089
Onchocerca volvulus		0.001	0.0089	0.1348
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0144	0.4517	0.4517
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0089	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0662	0.0662
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0662	0.0662
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0662	0.0662
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1856	0.1856
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0453	0.0453
Plasmodium falciparum	choline kinase	0.0049	0.1366	1
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0089	0.0089
Loa Loa (eye worm)	hypothetical protein	0.001	0.0089	0.0089
Loa Loa (eye worm)	acetyltransferase	0.0144	0.4517	0.4517
Plasmodium vivax	choline kinase, putative	0.0049	0.1366	1
Schistosoma mansoni	apoferritin-2	0.0008	0.0018	0.0018
Schistosoma mansoni	ferritin light chain	0.0008	0.0018	0.0018
Onchocerca volvulus		0.0028	0.0662	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.031	1	1
Schistosoma mansoni	ferritin	0.0008	0.0018	0.0018
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0662	0.0662
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0089	0.0089
Schistosoma mansoni	gliotactin	0.0028	0.0662	0.0662
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0662	0.6596
Schistosoma mansoni	ferritin	0.0008	0.0018	0.0018
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0662	0.6532
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1215	0.1215
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0089	0.0089
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0089	0.0089
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0662	0.0662
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0662	0.0662
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.5165	0.5165
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0038	0.1003	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0945	0.915
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0089	0.0173
Schistosoma mansoni	ferritin	0.0008	0.0018	0.0018
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0089	0.0089
Brugia malayi	Carboxylesterase family protein	0.0028	0.0662	0.1281
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0089	0.0089
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1215	0.1215
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.1149	0.8412
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0089	0.0089
Trichomonas vaginalis	ran, putative	0.0021	0.0453	0.3942
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.5165	0.5165
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0089	0.0173
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0453	0.4515
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0662	0.0662
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.0008	0.0018	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0089	0.0089
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.1003	0.7345
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1856	0.1856
Brugia malayi	Carboxylesterase family protein	0.0164	0.5165	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1856	0.1856
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.0453	0.3316
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0089	0.0173
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1856	0.1856
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0089	0.0173
Brugia malayi	TAR-binding protein	0.0064	0.1856	0.3594
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0453	0.4389
Schistosoma mansoni	ran	0.0021	0.0453	0.0453
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0089	0.0173
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0089	0.0173
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0089	0.0173
Schistosoma mansoni	importin beta-1	0.0029	0.0707	0.0707
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0662	0.0662
Plasmodium falciparum	importin beta, putative	0.0029	0.0707	0.5173
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.1856	0.3594
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0662	0.0662
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0662	0.0662
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0525	0.4568
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0662	0.0662
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0662	0.0662
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.1032	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0038	0.1003	0.1003
Schistosoma mansoni	ap endonuclease	0.0038	0.1003	0.1003
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0945	0.0945
Toxoplasma gondii	exonuclease III APE	0.0038	0.1003	0.7345
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0089	0.0089
Brugia malayi	acetyltransferase, GNAT family protein	0.0144	0.4517	0.8746
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0049	0.1366	0.1366
Loa Loa (eye worm)	carboxylesterase	0.0164	0.5165	0.5165
Loa Loa (eye worm)	hypothetical protein	0.0164	0.5165	0.5165
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1856	0.1856
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0089	0.0089
Toxoplasma gondii	phosphotransferase enzyme family protein	0.0049	0.1366	1
Onchocerca volvulus		0.0028	0.0662	1
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0453	0.0453
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0089	0.0089
Onchocerca volvulus		0.0028	0.0662	1
Trichomonas vaginalis	ferritin, putative	0.0008	0.0018	0.016
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0089	0.0089
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.1003	0.7345
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.0453	0.4515
Brugia malayi	nuclear receptor NHR-88	0.001	0.0089	0.0173
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0089	0.0173
Echinococcus multilocularis	expressed protein	0.0008	0.0018	0.0018
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0038	0.1003	0.972
Loa Loa (eye worm)	hypothetical protein	0.001	0.0089	0.0089
Brugia malayi	Carboxylesterase family protein	0.0028	0.0662	0.1281
Schistosoma mansoni	hypothetical protein	0.031	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.0662	0.5759
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.0707	0.5173
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.1149	0.8412
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0089	0.0173
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0089	0.0173
Echinococcus granulosus	acetylcholinesterase	0.0164	0.5165	0.5165
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0089	0.0089
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0089	0.0173
Brugia malayi	nuclear hormone receptor	0.001	0.0089	0.0173
Echinococcus multilocularis	choline:ethanolamine kinase	0.0049	0.1366	0.1366

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.086 uM	Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay	ChEMBL.	21417225
IC50 (binding)	= 0.274 uM	Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay	ChEMBL.	21417225
IC50 (functional)	= 0.4 uM	Compound was tested in vitro for antiproliferative activity against human HT-29 cell line	ChEMBL.	10782682
IC50 (functional)	= 0.4 uM	Compound was tested in vitro for antiproliferative activity against human HT-29 cell line	ChEMBL.	10782682
IC50 (binding)	= 15 uM	Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast	ChEMBL.	10782682
IC50 (binding)	= 15 uM	Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast	ChEMBL.	10782682

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	10782682

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: CHEMBL164952
PubChem: 10078582

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 282120