TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 622.704 | Formula: C38H38O8
H donors: 0 H acceptors: 2 LogP: 7.7 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(OC)ccc1/C=C/C(=O)c1ccc(cc1)OCCCCOc1ccc(cc1)C(=O)/C=C/c1ccc(cc1OC)OC
InChi: 1S/C38H38O8/c1-41-33-19-11-29(37(25-33)43-3)13-21-35(39)27-7-15-31(16-8-27)45-23-5-6-24-46-32-17-9-28(10-18-32)36(40)22-14-30-12-20-34(42-2)26-38(30)44-4/h7-22,25-26H,5-6,23-24H2,1-4H3/b21-13+,22-14+
InChiKey: AYQMCNKKEKNAPE-JFMUQQRKSA-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
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Plasmodium falciparum	nitric oxide synthase, putative	0.1822	1	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.1125	0.5836	0.5836
Loa Loa (eye worm)	FAD binding domain-containing protein	0.1125	0.5836	0.5836
Leishmania major	cytochrome P450 reductase, putative	0.1615	0.8763	0.8763
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.1822	1	1
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0697	0.3279	0.3279
Leishmania major	nitrate reductase, putative	0.0207	0.0353	0.0353
Leishmania major	hypothetical protein, conserved	0.0697	0.3279	0.3279
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0207	0.0353	0.0353
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.1822	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0697	0.3279	1
Onchocerca volvulus		0.0207	0.0353	1
Trypanosoma brucei	NADH-dependent fumarate reductase, putative	0.0207	0.0353	0.0353
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0207	0.0353	0.0353
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.1615	0.8763	0.8763
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0207	0.0353	0.0353
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.1822	1	1
Trichomonas vaginalis	sulfite reductase, putative	0.1822	1	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0697	0.3279	0.3279
Brugia malayi	flavodoxin family protein	0.0697	0.3279	0.3279
Mycobacterium tuberculosis	Possible oxygenase	0.0207	0.0353	0.5
Loa Loa (eye worm)	hypothetical protein	0.1822	1	1
Leishmania major	NADH-dependent fumarate reductase, putative	0.0207	0.0353	0.0353
Echinococcus multilocularis	methionine synthase reductase	0.1125	0.5836	0.5836
Echinococcus multilocularis	cytochrome b5 reductase 4	0.0207	0.0353	0.0353
Trypanosoma cruzi	nitrate reductase, putative	0.0207	0.0353	0.0353
Loa Loa (eye worm)	diaphorase	0.0207	0.0353	0.0353
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.1822	1	1
Trypanosoma brucei	NADH-dependent fumarate reductase	0.0207	0.0353	0.0353
Trypanosoma cruzi	p450 reductase, putative	0.0207	0.0353	0.0353
Plasmodium vivax	flavodoxin domain containing protein	0.1615	0.8763	0.8763
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Trypanosoma brucei	oxidoreductase-protein, putative	0.0207	0.0353	0.0353
Trypanosoma cruzi	cytochrome-b5 reductase, putative	0.0207	0.0353	0.0353
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.1822	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0697	0.3279	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.1822	1	1
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0207	0.0353	0.0353
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.1822	1	1
Plasmodium falciparum	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.1822	1	1
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0207	0.0353	0.0353
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0697	0.3279	0.3279
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0697	0.3279	0.3279
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0697	0.3279	0.3279
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.0207	0.0353	0.0353
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Toxoplasma gondii	NADH-cytochrome b5 reductase 1, putative	0.0207	0.0353	0.0781
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.1822	1	1
Trypanosoma cruzi	p450 reductase, putative	0.1822	1	1
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Toxoplasma gondii	flavodoxin domain-containing protein	0.0904	0.4516	1
Toxoplasma gondii	ferredoxin NADP+ oxidoreductase FNR	0.0207	0.0353	0.0781
Plasmodium vivax	hypothetical protein, conserved	0.0697	0.3279	0.3279
Entamoeba histolytica	type A flavoprotein, putative	0.0697	0.3279	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0697	0.3279	0.3279
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0207	0.0353	0.0353
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Leishmania major	reductase, putative	0.0207	0.0353	0.0353
Trypanosoma cruzi	oxidoreductase-protein, putative	0.0207	0.0353	0.0353
Leishmania major	cytochrome-b5 reductase, putative	0.0207	0.0353	0.0353
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.1822	1	1
Giardia lamblia	Hypothetical protein	0.1615	0.8763	1
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0697	0.3279	0.3279
Leishmania major	oxidoreductase-like protein	0.0207	0.0353	0.0353
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.0207	0.0353	0.5
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.143	0.766	0.766
Plasmodium vivax	oxidoreductase NAD-binding domain containing protein	0.0207	0.0353	0.0353
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0207	0.0353	0.0353
Echinococcus granulosus	cytochrome b5 reductase 4	0.0207	0.0353	0.0353
Leishmania major	cytochrome-b5 reductase, putative	0.0207	0.0353	0.0353
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0697	0.3279	0.3279
Trypanosoma cruzi	reductase, putative	0.0207	0.0353	0.0353
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0697	0.3279	0.3279
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Leishmania major	p450 reductase, putative	0.1822	1	1
Echinococcus granulosus	methionine synthase reductase	0.1125	0.5836	0.5836
Trypanosoma brucei	nitrate reductase, putative	0.0207	0.0353	0.0353
Brugia malayi	FAD binding domain containing protein	0.1822	1	1
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0918	0.4599	0.4599
Trypanosoma brucei	NADH-dependent fumarate reductase, putative	0.0207	0.0353	0.0353
Trypanosoma brucei	NADH-cytochrome b5 reductase-like protein	0.0207	0.0353	0.0353
Trypanosoma cruzi	cytochrome-b5 reductase, putative	0.0207	0.0353	0.0353
Entamoeba histolytica	type A flavoprotein, putative	0.0697	0.3279	1
Mycobacterium tuberculosis	Probable monooxygenase	0.0207	0.0353	0.5
Chlamydia trachomatis	sulfite reductase	0.1125	0.5836	1
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0207	0.0353	0.0353
Giardia lamblia	Nitric oxide synthase, inducible	0.1615	0.8763	1
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Toxoplasma gondii	flavodoxin domain-containing protein	0.0904	0.4516	1
Brugia malayi	diaphorase	0.0207	0.0353	0.0353
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0207	0.0353	0.0353
Loa Loa (eye worm)	FAD binding domain-containing protein	0.1822	1	1
Plasmodium falciparum	ferredoxin--NADP reductase	0.0207	0.0353	0.0353
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.026	0.0669	0.0669
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.1822	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.1822	1	1
Schistosoma mansoni	cytochrome B5	0.0207	0.0353	0.0353
Plasmodium vivax	ferredoxin--NADP reductase, putative	0.0207	0.0353	0.0353
Mycobacterium tuberculosis	Probable oxidoreductase	0.0207	0.0353	0.5
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0207	0.0353	0.5
Treponema pallidum	flavodoxin	0.0697	0.3279	1
Schistosoma mansoni	cytochrome P450 reductase	0.1822	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.1822	1	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0697	0.3279	0.3279
Echinococcus granulosus	cytochrome b5 reductase 4	0.0207	0.0353	0.0353
Loa Loa (eye worm)	flavodoxin family protein	0.0697	0.3279	0.3279
Entamoeba histolytica	type A flavoprotein, putative	0.0697	0.3279	1
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.0207	0.0353	0.0353
Leishmania major	NADH-dependent fumarate reductase-like protein	0.0207	0.0353	0.0353
Brugia malayi	FAD binding domain containing protein	0.1125	0.5836	0.5836
Trypanosoma brucei	NADH-dependent fumarate reductase	0.0207	0.0353	0.0353
Schistosoma mansoni	diflavin oxidoreductase	0.0904	0.4516	0.4516
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0207	0.0353	0.0353
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.0207	0.0353	0.0353
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.1822	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Parasitaemia (functional)	= 0 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 17;death of animal	ChEMBL.	11012019
Parasitaemia (functional)	= 0 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 19;death of animal	ChEMBL.	11012019
Parasitaemia (functional)	= 0.2 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 5	ChEMBL.	11012019
Parasitaemia (functional)	= 0.2 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 5	ChEMBL.	11012019
Parasitaemia (functional)	= 0.6 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 7	ChEMBL.	11012019
Parasitaemia (functional)	= 0.6 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 7	ChEMBL.	11012019
Parasitaemia (functional)	= 1.5 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 5	ChEMBL.	11012019
Parasitaemia (functional)	= 1.5 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 5	ChEMBL.	11012019
Parasitaemia (functional)	= 2 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 7	ChEMBL.	11012019
Parasitaemia (functional)	= 2 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 7	ChEMBL.	11012019
Parasitaemia (functional)	= 2.4 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 9	ChEMBL.	11012019
Parasitaemia (functional)	= 2.4 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 9	ChEMBL.	11012019
Parasitaemia (functional)	= 2.6 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 5	ChEMBL.	11012019
Parasitaemia (functional)	= 2.6 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 5	ChEMBL.	11012019
Parasitaemia (functional)	= 3.4 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 9	ChEMBL.	11012019
Parasitaemia (functional)	= 3.4 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 9	ChEMBL.	11012019
Parasitaemia (functional)	= 3.5 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 7	ChEMBL.	11012019
Parasitaemia (functional)	= 3.5 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 7	ChEMBL.	11012019
Parasitaemia (functional)	= 4 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 9	ChEMBL.	11012019
Parasitaemia (functional)	= 4 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 9	ChEMBL.	11012019
Parasitaemia (functional)	= 4.9 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 11	ChEMBL.	11012019
Parasitaemia (functional)	= 4.9 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 11	ChEMBL.	11012019
Parasitaemia (functional)	= 5.2 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 11	ChEMBL.	11012019
Parasitaemia (functional)	= 5.2 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 11	ChEMBL.	11012019
Parasitaemia (functional)	= 6.6 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 13	ChEMBL.	11012019
Parasitaemia (functional)	= 6.6 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 13	ChEMBL.	11012019
Parasitaemia (functional)	= 7.2 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 13	ChEMBL.	11012019
Parasitaemia (functional)	= 7.2 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 13	ChEMBL.	11012019
Parasitaemia (functional)	= 7.5 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 13	ChEMBL.	11012019
Parasitaemia (functional)	= 7.5 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 13	ChEMBL.	11012019
Parasitaemia (functional)	= 8 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 11	ChEMBL.	11012019
Parasitaemia (functional)	= 8 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 11	ChEMBL.	11012019
Parasitaemia (functional)	= 8.3 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 15	ChEMBL.	11012019
Parasitaemia (functional)	= 8.3 %	Effect of test compound (50 mg/kg/day) for 4 days on parasitaemia and evaluated on day 15	ChEMBL.	11012019
Parasitaemia (functional)	= 9.5 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 15	ChEMBL.	11012019
Parasitaemia (functional)	= 9.5 %	In vivo activity of compound against chloroquine sensitive strain of Plasmodium berghei infection in mice at 100 mg/kg dose x4 days(ip) and evaluated on day 15	ChEMBL.	11012019
Parasitaemia (functional)	= 13 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 15	ChEMBL.	11012019
Parasitaemia (functional)	= 13 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 15	ChEMBL.	11012019
Parasitaemia (functional)	= 18 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 17	ChEMBL.	11012019
Parasitaemia (functional)	= 18 %	Effect of test compound (50 mg/kg/day) and chloroquinone (15 mg/kg/day) for 4 days on parasitaemia and evaluated on day 17	ChEMBL.	11012019

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: CHEMBL267069

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 111194