TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 864.997 | Formula: C45H56N2O13S
H donors: 4 H acceptors: 8 LogP: 3.6 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: CCCC/N=C(/N[C@H]([C@H](C(=O)O[C@H]1CC2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O)CC1[C@]3(CO1)OC(=O)C)O)c1ccccc1)\S
InChi: 1S/C45H56N2O13S/c1-8-9-20-46-41(61)47-33(27-16-12-10-13-17-27)34(51)40(54)58-29-22-45(55)38(59-39(53)28-18-14-11-15-19-28)36-43(7,30(50)21-31-44(36,23-56-31)60-26(4)49)37(52)35(57-25(3)48)32(24(29)2)42(45,5)6/h10-19,29-31,33-36,38,50-51,55H,8-9,20-23H2,1-7H3,(H2,46,47,61)/t29-,30-,31?,33-,34+,35+,36-,38-,43+,44-,45?/m0/s1
InChiKey: WGKMLNVJEDAANR-UNJUKNLKSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0039	0.0023	0.0785
Brugia malayi	MBOAT family protein	0.0039	0.0023	0.0016
Entamoeba histolytica	hypothetical protein	0.0039	0.0023	0.0785
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0039	0.0023	0.0016
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0066	0.0085	0.0078
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0066	0.0085	0.0078
Loa Loa (eye worm)	phosphofructokinase	0.0119	0.0209	0.0202
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0039	0.0023	0.0016
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0066	0.0085	0.0078
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0066	0.0085	0.0078
Onchocerca volvulus		0.0066	0.0085	0.0062
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0066	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.004	0.0027	0.0027
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0737	0.1642	0.1636
Echinococcus multilocularis	glycine receptor subunit beta	0.0066	0.0085	0.0085
Loa Loa (eye worm)	hhat protein	0.0039	0.0023	0.0016
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0041	0.0027	0.002
Loa Loa (eye worm)	6-phosphofructokinase	0.0119	0.0209	0.0202
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0039	0.0023	0.0023
Trichomonas vaginalis	phosphofructokinase, putative	0.0119	0.0209	1
Entamoeba histolytica	hypothetical protein, conserved	0.0039	0.0023	0.0785
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0038	0.002	0.0642
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0737	0.1642	0.1636
Schistosoma mansoni	sodium/chloride dependent transporter	0.4341	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0066	0.0085	0.0078
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0737	0.1642	0.1636
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0232	0.0471	0.284
Loa Loa (eye worm)	MBOAT family protein	0.0039	0.0023	0.0016
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0066	0.0085	0.0078
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0085	0.0078
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0066	0.0085	0.0085
Toxoplasma gondii	hypothetical protein	0.0737	0.1642	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0737	0.1642	0.1642
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.0035	0.0028
Loa Loa (eye worm)	solute carrier family 6 member 4	0.4341	1	1
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0119	0.0209	0.0202
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0737	0.1642	0.1636
Trichomonas vaginalis	phosphofructokinase, putative	0.0119	0.0209	1
Brugia malayi	hypothetical protein	0.0737	0.1642	0.1636
Brugia malayi	diacylglycerol acyltransferase	0.0232	0.0471	0.0465
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0041	0.0027	0.002
Echinococcus granulosus	serotonin transporter	0.4341	1	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Loa Loa (eye worm)	MBOAT family protein	0.0039	0.0023	0.0016
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0032	0.0007	0.0003
Loa Loa (eye worm)	ACC-1 protein	0.0066	0.0085	0.0078
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0737	0.1642	0.1636
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0007	0.0007
Onchocerca volvulus		0.4341	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0066	0.0085	0.0085
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0041	0.0027	0.002
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0039	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.4341	1	1
Schistosoma mansoni	nAChR subunit	0.0066	0.0085	0.0078
Schistosoma mansoni	nAChR subunit	0.0066	0.0085	0.0078
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0007	0.0007
Brugia malayi	Cation transporter family protein	0.0066	0.0085	0.0078
Loa Loa (eye worm)	serotonin transporter b	0.4341	1	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0737	0.1642	0.1642
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0066	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0737	0.1642	0.1636
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0023	0.0016
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0038	0.002	0.0642
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0085	0.0078
Leishmania major	ATP-dependent phosphofructokinase	0.0119	0.0209	0.2198
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Onchocerca volvulus		0.0066	0.0085	0.0062
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0041	0.0027	0.002
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0232	0.0471	0.284
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0039	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.4341	1	1
Echinococcus granulosus	glycine receptor subunit beta	0.0066	0.0085	0.0085
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0737	0.1642	0.1636
Schistosoma mansoni	hypothetical protein	0.0374	0.0799	0.0793
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0066	0.0085	0.0085
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0737	0.1642	0.1636
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0232	0.0471	0.284
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0039	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0023	0.0016
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0039	0.0023	0.0023
Brugia malayi	MBOAT family protein	0.0039	0.0023	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0066	0.0085	0.0078
Loa Loa (eye worm)	norepinephrine transporter	0.4341	1	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0085	0.0078
Schistosoma mansoni	neurotransmitter gated ion channel	0.0041	0.0027	0.002
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0023	0.0785
Schistosoma mansoni	nAChR subunit	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0404	0.0869	0.0863
Schistosoma mansoni	sterol O-acyltransferase 1	0.0039	0.0023	0.0016
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0066	0.0085	0.0085
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0066	0.0085	0.0078
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0066	0.0085	0.0078
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0737	0.1642	0.1636
Onchocerca volvulus		0.0737	0.1642	0.1622
Plasmodium falciparum	transporter, putative	0.0737	0.1642	1
Echinococcus multilocularis	sterol O acyltransferase 1	0.0039	0.0023	0.0023
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0041	0.0027	0.002
Echinococcus granulosus	sodium and chloride dependent glycine	0.0737	0.1642	0.1642
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0032	0.0007	0.0003
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0066	0.0085	0.0078
Schistosoma mansoni	sodium/chloride dependent transporter	0.0737	0.1642	0.1636
Schistosoma mansoni	microtubule-associated protein tau	0.0757	0.1688	0.1682
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0066	0.0085	0.0078
Echinococcus granulosus	nAChR subunit	0.0066	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0193	0.0381	0.0374
Echinococcus multilocularis	geminin	0.0374	0.0799	0.0799
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0039	0.0023	0.0023
Loa Loa (eye worm)	GABA receptor subunit	0.0041	0.0027	0.002
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0066	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0027	0.002
Mycobacterium ulcerans	6-phosphofructokinase	0.0119	0.0209	0.5
Brugia malayi	MBOAT family protein	0.0039	0.0023	0.0016
Plasmodium falciparum	amino acid transporter, putative	0.0737	0.1642	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0023	0.0016
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0039	0.0023	0.0023
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0039	0.0023	0.0023
Brugia malayi	Cation transporter family protein	0.0066	0.0085	0.0078
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0039	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0119	0.0209	0.2198
Onchocerca volvulus		0.0066	0.0085	0.0062
Echinococcus multilocularis	microtubule associated protein 2	0.0757	0.1688	0.1688
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Trypanosoma brucei	glycerol uptake protein, putative	0.0039	0.0023	0.019
Echinococcus granulosus	snurportin 1	0.0341	0.0724	0.0724
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0737	0.1642	0.1642
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0027	0.002
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0066	0.0085	0.0085
Toxoplasma gondii	6-phosphofructokinase	0.0032	0.0007	0.0003
Loa Loa (eye worm)	MBOAT family protein	0.0039	0.0023	0.0016
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0737	0.1642	0.1636
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0404	0.0869	1
Schistosoma mansoni	nAChR subunit	0.0066	0.0085	0.0078
Trypanosoma brucei	glycerol uptake protein, putative	0.0039	0.0023	0.019
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0085	0.0078
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0085	0.0078
Toxoplasma gondii	hypothetical protein	0.0737	0.1642	1
Onchocerca volvulus		0.0066	0.0085	0.0062
Loa Loa (eye worm)	LGC-31 protein	0.0066	0.0085	0.0078
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0066	0.0085	0.0078
Echinococcus multilocularis	nAChR subunit	0.0066	0.0085	0.0085
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0066	0.0085	0.0085
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0039	0.0023	0.0023
Onchocerca volvulus		0.0041	0.0027	0.0003
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0039	0.0023	0.0023
Schistosoma mansoni	nAChR subunit	0.0066	0.0085	0.0078
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0066	0.0085	0.0085
Trichomonas vaginalis	phosphofructokinase, putative	0.0119	0.0209	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0737	0.1642	0.1636
Echinococcus granulosus	microtubule associated protein 2	0.0757	0.1688	0.1688
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0232	0.0471	0.284
Entamoeba histolytica	phosphofructokinase, putative	0.0119	0.0209	1
Loa Loa (eye worm)	hypothetical protein	0.4341	1	1
Schistosoma mansoni	hypothetical protein	0.0341	0.0724	0.0718
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0032	0.0007	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0737	0.1642	0.1642
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0737	0.1642	0.1636
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0023	0.0016
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0404	0.0869	0.0863
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0066	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0066	0.0085	0.0085
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0039	0.0023	0.0785
Echinococcus multilocularis	nAChR subunit	0.0041	0.0027	0.0027
Schistosoma mansoni	nAChR subunit	0.0066	0.0085	0.0078
Onchocerca volvulus		0.0737	0.1642	0.1622
Treponema pallidum	alginate O-acetylation protein (algI)	0.0039	0.0023	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0737	0.1642	0.1636
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0119	0.0209	0.2346
Onchocerca volvulus	Putative nachr subunit	0.0066	0.0085	0.0062
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0066	0.0085	0.0078
Echinococcus multilocularis	glycine receptor subunit beta	0.0066	0.0085	0.0085
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.004	0.0027	0.002
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0737	0.1642	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0066	0.0085	0.0085
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0066	0.0085	0.0078
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0737	0.1642	0.1636
Entamoeba histolytica	vacuolar protein sorting 26	0.0039	0.0023	0.0785
Brugia malayi	phosphofructokinase	0.0119	0.0209	0.0202
Schistosoma mansoni	nAChR subunit	0.0066	0.0085	0.0078
Echinococcus granulosus	geminin	0.0374	0.0799	0.0799
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0032	0.0007	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0023	0.0016
Echinococcus granulosus	6 phosphofructokinase	0.0119	0.0209	0.0209
Loa Loa (eye worm)	hhat protein	0.0039	0.0023	0.0016
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0027	0.002
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0737	0.1642	0.1636
Schistosoma mansoni	6-phosphofructokinase	0.0119	0.0209	0.0202
Schistosoma mansoni	zinc finger protein	0.0039	0.0023	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0014	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0737	0.1642	0.1636
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0066	0.0085	0.0078
Leishmania major	C-8 sterol isomerase-like protein	0.0404	0.0869	1
Brugia malayi	RNA, U transporter 1	0.0091	0.0144	0.0137
Brugia malayi	MBOAT family protein	0.0039	0.0023	0.0016
Onchocerca volvulus		0.0066	0.0085	0.0062
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0039	0.0023	0.0016
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0023	0.0785
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0737	0.1642	0.1642
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0066	0.0085	0.0078
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0232	0.0471	0.0465
Echinococcus multilocularis	snurportin 1	0.0341	0.0724	0.0724
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0411	0.0405
Plasmodium vivax	6-phosphofructokinase, putative	0.0032	0.0007	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Schistosoma mansoni	hypothetical protein	0.0374	0.0799	0.0793
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0023	0.0785
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0066	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0737	0.1642	0.1636
Plasmodium vivax	6-phosphofructokinase, putative	0.0032	0.0007	0.0003
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0066	0.0085	0.0085
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0066	0.0085	0.0085
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0066	0.0085	0.0085
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.004	0.0027	0.002
Loa Loa (eye worm)	hypothetical protein	0.0737	0.1642	0.1636
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0027	0.002
Echinococcus granulosus	sterol O acyltransferase 1	0.0039	0.0023	0.0023
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0737	0.1642	0.1642
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0737	0.1642	0.1636
Entamoeba histolytica	phosphofructokinase, putative	0.0119	0.0209	1
Schistosoma mansoni	6-phosphofructokinase	0.0119	0.0209	0.0202
Brugia malayi	excitatory GABA receptor EXP-1A	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0737	0.1642	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0737	0.1642	0.1636
Toxoplasma gondii	hypothetical protein	0.0039	0.0023	0.01
Echinococcus granulosus	sodium and chloride dependent glycine	0.0737	0.1642	0.1642
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0737	0.1642	0.1642
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0066	0.0085	0.0078
Treponema pallidum	sodium- and chloride- dependent transporter	0.4341	1	1
Trichomonas vaginalis	porcupine, putative	0.0039	0.0023	0.0785
Loa Loa (eye worm)	6-phosphofructokinase	0.0119	0.0209	0.0202
Loa Loa (eye worm)	ACC-1 protein	0.0066	0.0085	0.0078
Echinococcus multilocularis	6 phosphofructokinase	0.0119	0.0209	0.0209
Brugia malayi	6-phosphofructokinase	0.0119	0.0209	0.0202
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0232	0.0471	0.0471
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0737	0.1642	1
Plasmodium vivax	hypothetical protein, conserved	0.0737	0.1642	1
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0039	0.0023	0.0785
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0737	0.1642	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0039	0.0023	0.0016
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0737	0.1642	0.1642
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0066	0.0085	0.0085
Toxoplasma gondii	phosphofructokinase PFKII	0.0032	0.0007	0.0003
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0066	0.0085	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0027	0.002
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0039	0.0023	0.0023
Echinococcus multilocularis	serotonin transporter	0.4341	1	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0341	0.0724	0.0718
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0066	0.0085	0.0078
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0066	0.0085	0.0085
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0232	0.0471	0.0471
Onchocerca volvulus		0.0737	0.1642	0.1622
Entamoeba histolytica	hypothetical protein	0.0041	0.0027	0.0955
Echinococcus granulosus	glycine receptor subunit beta	0.0066	0.0085	0.0085
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0066	0.0085	0.0085
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0041	0.0027	0.002
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.004	0.0027	0.0027
Brugia malayi	Hhat protein	0.0039	0.0023	0.0016
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0232	0.0471	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0027	0.002
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0119	0.0209	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0737	0.1642	0.1636
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0119	0.0209	0.5
Entamoeba histolytica	phosphofructokinase, putative	0.0119	0.0209	1
Plasmodium vivax	amine transporter, putative	0.0737	0.1642	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0027	0.002
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0027	0.002
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.0035	0.0028
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0039	0.0023	0.0023
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0737	0.1642	0.1642
Brugia malayi	6-phosphofructokinase	0.0119	0.0209	0.0202
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0039	0.0023	0.0023
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0066	0.0085	0.0085
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0404	0.0869	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0039	0.0023	0.0016
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0066	0.0085	0.0078
Trichomonas vaginalis	phosphofructokinase, putative	0.0119	0.0209	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0737	0.1642	0.1636
Echinococcus granulosus	nAChR subunit	0.0041	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0027	0.002
Brugia malayi	Cation transporter family protein	0.0066	0.0085	0.0078
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0039	0.0023	0.0016
Onchocerca volvulus		0.0041	0.0027	0.0003
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.4341	1	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0085	0.0078
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0737	0.1642	0.1636
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0039	0.0023	0.0785
Onchocerca volvulus		0.0066	0.0085	0.0062
Brugia malayi	MBOAT family protein	0.0039	0.0023	0.0016

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 50.2 nM	In vitro cytotoxicity of the compound against human colon cancer cell lines (HCT-116)	ChEMBL.	10890157
IC50 (functional)	= 50.2 nM	In vitro cytotoxicity of the compound against human colon cancer cell lines (HCT-116)	ChEMBL.	10890157
Ratio (functional)	= 18	Ratio of the compound relative to paclitaxel (EC0.01) was evaluated in a tubulin polymerization assay	ChEMBL.	10890157
Ratio (functional)	= 21.8	Cytotoxicity ratio was determined by IC50 of the compound to that of IC50 of paclitaxel	ChEMBL.	10890157
Ratio (functional)	= 64	Ratio fo the (IC50-R) compound relative to (IC50-S) paclitaxel sensitive HCT-116 human colon cancer cell line	ChEMBL.	10890157
T/C (functional)		In vivo anticancer activity against murine M 109 lung carcinoma after intraperitoneal administration; Not determined	ChEMBL.	10890157
T/C (functional)	0	In vivo anticancer activity against murine M 109 lung carcinoma after intraperitoneal administration; Not determined	ChEMBL.	10890157

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	10890157

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.

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External resources for this compound

ChEMBL: CHEMBL286750

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 33597