TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 798.997 | Formula: C42H70O14
H donors: 10 H acceptors: 10 LogP: 1.93 Rotable bonds: 7
Rule of 5 violations (Lipinski): 3
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3[C@H](O)C=C3[C@@]2(C)C[C@@H]([C@@]2(C3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChi: 1S/C42H70O14/c1-20-28(48)33(56-35-31(51)30(50)29(49)24(17-43)54-35)32(52)36(53-20)55-27-9-10-38(4)25(39(27,5)18-44)8-11-40(6)34(38)23(46)14-21-22-15-37(2,3)12-13-42(22,19-45)26(47)16-41(21,40)7/h14,20,22-36,43-52H,8-13,15-19H2,1-7H3/t20-,22?,23-,24-,25?,26+,27+,28+,29-,30+,31-,32-,33+,34?,35+,36+,38+,39+,40-,41-,42-/m1/s1
InChiKey: WBZUTWKOBMHGCT-ZADICFGCSA-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
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0853	0.1338
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0456	0.084
Echinococcus granulosus	Smad4	0.0017	0.0034	0.0071
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.0698	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1251	0.1251
Echinococcus multilocularis	integrin alpha 3	0.0252	0.4817	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.007	0.1122	0.2318
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.007	0.1122	0.2318
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0698	1
Echinococcus granulosus	integrin alpha ps	0.0147	0.2688	0.5581
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.019	0.3552	0.557
Loa Loa (eye worm)	hypothetical protein	0.0258	0.4941	0.4941
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.0698	1
Echinococcus granulosus	muscleblind protein	0.0152	0.2777	0.5766
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0077	0.1104
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0891	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0209	0.2992
Plasmodium falciparum	thioredoxin reductase	0.0028	0.0255	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0456	0.4652
Echinococcus granulosus	integrin alpha 3	0.0252	0.4817	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0077	0.3026
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0891	0.1397
Schistosoma mansoni	integrin alpha	0.0329	0.6378	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0249	0.4748	0.4748
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0209	0.2344
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.019	0.3552	0.7375
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0456	0.61
Loa Loa (eye worm)	hypothetical protein	0.0249	0.4749	0.4749
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0456	0.61
Leishmania major	hypothetical protein, conserved	0.0038	0.0456	0.5115
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0017	0.0034	0.0071
Brugia malayi	Smad1	0.0017	0.0034	0.0054
Schistosoma mansoni	hypothetical protein	0.0049	0.0687	0.1077
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0017	0.0034	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0181	0.338	0.338
Brugia malayi	hypothetical protein	0.0026	0.0209	0.0327
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0209	0.2992
Mycobacterium tuberculosis	Probable dehydrogenase	0.0063	0.0978	0.1999
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0034	0.0054
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0456	0.0715
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0456	0.61
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0077	0.5
Brugia malayi	MH2 domain containing protein	0.0017	0.0034	0.0054
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0456	0.0715
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.0698	0.1449
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0063	0.0978	0.1999
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.019	0.3552	0.557
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.0698	0.7832
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0209	0.2992
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0077	0.016
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.019	0.3552	0.7375
Echinococcus multilocularis	muscleblind protein 1	0.0152	0.2777	0.5766
Brugia malayi	MH2 domain containing protein	0.0249	0.4748	0.7445
Brugia malayi	MH1 domain containing protein	0.0017	0.0034	0.0054
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0456	0.084
Trypanosoma cruzi	trypanothione reductase, putative	0.0028	0.0255	0.3647
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.019	0.3552	0.557
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0063	0.0978	0.7842
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0077	0.1104
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.019	0.3552	0.3552
Mycobacterium tuberculosis	Probable reductase	0.0063	0.0978	0.1999
Brugia malayi	jmjC domain containing protein	0.0057	0.0853	0.1338
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0853	0.1338
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.019	0.3552	0.557
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.019	0.3552	0.7375
Loa Loa (eye worm)	thioredoxin reductase	0.0028	0.0255	0.0255
Mycobacterium tuberculosis	Probable oxidoreductase	0.007	0.1122	0.2318
Schistosoma mansoni	jumonji domain containing protein	0.0057	0.0853	0.1338
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1127	0.1127
Brugia malayi	Integrin alpha pat-2 precursor	0.0329	0.6378	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0209	0.8205
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0891	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0077	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0456	0.6531
Echinococcus granulosus	thioredoxin glutathione reductase	0.0028	0.0262	0.0544
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0249	0.4749	0.7446
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0456	0.0715
Brugia malayi	beta-lactamase	0.0038	0.0456	0.0715
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0891	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0891	0.1397
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	0.0853	0.0853
Echinococcus granulosus	lysine specific demethylase 5A	0.0057	0.0853	0.1771
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0456	0.084
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0456	0.084
Loa Loa (eye worm)	MH2 domain-containing protein	0.0017	0.0034	0.0034
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0209	0.8205
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0456	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.0698	1
Brugia malayi	jmjC domain containing protein	0.0057	0.0853	0.1338
Schistosoma mansoni	integrin alpha-ps	0.0147	0.2688	0.4215
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0456	0.0456
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0456	0.0456
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.0698	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0077	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0152	0.2777	0.2777
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0456	0.4652
Mycobacterium ulcerans	lipase LipD	0.0038	0.0456	0.4652
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0017	0.0034	0.0071
Brugia malayi	MH1 domain containing protein	0.0017	0.0034	0.0054
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0698	1
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0687	0.1077
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.007	0.1122	1
Schistosoma mansoni	integrin alpha-ps	0.0077	0.1251	0.1961
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0077	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0209	0.0209
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0698	0.1094
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0456	0.084
Brugia malayi	beta-lactamase family protein	0.0038	0.0456	0.0715
Schistosoma mansoni	smad	0.0017	0.0034	0.0054
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0698	1
Brugia malayi	beta-lactamase family protein	0.0038	0.0456	0.0715
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0456	0.084
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0057	0.0853	0.1771
Echinococcus multilocularis	lysine specific demethylase 5A	0.0057	0.0853	0.1771
Schistosoma mansoni	ap endonuclease	0.0019	0.0077	0.0121
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0891	0.1806
Brugia malayi	Thioredoxin reductase	0.0028	0.0255	0.0399
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0077	0.016
Echinococcus multilocularis	muscleblind protein	0.0152	0.2777	0.5766
Echinococcus granulosus	smad	0.0017	0.0034	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0456	0.0456
Schistosoma mansoni	Smad4	0.0017	0.0034	0.0054
Echinococcus granulosus	survival motor neuron protein 1	0.024	0.4578	0.9503
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0456	0.0946
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0063	0.0978	0.1999
Trichomonas vaginalis	esterase, putative	0.0038	0.0456	0.61
Leishmania major	trypanothione reductase	0.0028	0.0255	0.2856
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0063	0.0978	0.1999
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0077	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0249	0.4748	0.4748
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0456	0.4652
Loa Loa (eye worm)	Smad1	0.0017	0.0034	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0456	0.0456
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.019	0.3552	0.7375
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0063	0.0978	0.1999
Echinococcus multilocularis	smad	0.0017	0.0034	0.0071
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0057	0.0853	0.1771
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0891	0.185
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0456	0.084
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0456	0.084
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0698	1
Echinococcus multilocularis	integrin alpha ps	0.0147	0.2688	0.5581
Trypanosoma brucei	trypanothione reductase	0.0028	0.0255	0.3647
Toxoplasma gondii	thioredoxin reductase	0.0028	0.0255	0.2856
Echinococcus multilocularis	integrin alpha ps	0.0071	0.1127	0.234
Loa Loa (eye worm)	MH1 domain-containing protein	0.0017	0.0034	0.0034
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.0698	0.7832
Loa Loa (eye worm)	glutathione reductase	0.0028	0.0255	0.0255
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0698	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0209	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0456	0.0456
Trypanosoma brucei	protein kinase, putative	0.005	0.0698	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0456	0.61
Plasmodium falciparum	glutathione reductase	0.0028	0.0255	1
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0456	0.084
Echinococcus multilocularis	survival motor neuron protein 1	0.024	0.4578	0.9503
Toxoplasma gondii	ABC1 family protein	0.0038	0.0456	0.5115
Echinococcus multilocularis	Smad4	0.0017	0.0034	0.0071
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0034	0.0054
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0456	0.61
Brugia malayi	Muscleblind-like protein	0.0152	0.2777	0.4355
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0209	0.4582
Plasmodium vivax	glutathione reductase, putative	0.0028	0.0255	0.5585
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0698	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0891	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.0698	0.1449
Schistosoma mansoni	hypothetical protein	0.0071	0.1127	0.1767
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0456	0.0456
Brugia malayi	glutathione reductase	0.0028	0.0255	0.0399
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0456	0.084
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0028	0.0255	0.0394
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.0698	0.1449
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0456	0.0456
Echinococcus granulosus	integrin alpha ps	0.0071	0.1127	0.234
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0687	0.1077
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0077	0.0864
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0077	0.0077
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.024	0.4584	1
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0456	0.6531
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0017	0.0034	0.0054
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0456	0.0946
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0456	0.6531
Loa Loa (eye worm)	hypothetical protein	0.0152	0.2777	0.2777
Brugia malayi	hypothetical protein	0.024	0.4578	0.7177
Onchocerca volvulus		0.0049	0.0687	1
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0456	0.0456
Echinococcus multilocularis	integrin alpha ps	0.0147	0.2688	0.5581
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0891	0.185
Loa Loa (eye worm)	hypothetical protein	0.024	0.4578	0.4578
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.0698	0.0698
Brugia malayi	MAP kinase sur-1	0.005	0.0698	0.1094
Brugia malayi	MH2 domain containing protein	0.0017	0.0034	0.0054
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.0698	0.1449
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0077	0.1104
Toxoplasma gondii	exonuclease III APE	0.0019	0.0077	0.0864
Echinococcus granulosus	mothers against decapentaplegic 5	0.0017	0.0034	0.0071
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0028	0.0262	0.0544
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0456	0.4652
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0891	1
Plasmodium vivax	thioredoxin reductase, putative	0.0028	0.0255	0.5585
Brugia malayi	hypothetical protein	0.0016	0.0025	0.0039
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0034	0.0054
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0077	0.169
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.0698	0.7832

Activities

Activity type	Activity value	Assay description	Source	Reference
s-GOT level (functional)	= 1261 Karmen units	Inhibitory effect on D-GalN/LPS (injected i.p. dose of 350 mg/kg and 10 microg/kg) induced hepatic injury in mice at 10mg/kg, ip	ChEMBL.	No reference
s-GPT level (functional)	= 1483 Karmen units	Inhibitory effect on D-GalN/LPS (injected i.p. dose of 350 mg/kg and 10 microg/kg) induced hepatic injury in mice at 10mg/kg, ip	ChEMBL.	No reference

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: CHEMBL1159446

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1138472