TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 536.57 | Formula: C30H32O9
H donors: 0 H acceptors: 4 LogP: 6.04 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COc1c(OC(=O)C)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1OC(=O)C)CC=C(C)C)OC(=O)C
InChi: 1S/C30H32O9/c1-15(2)9-11-20-22(36-17(5)31)13-24-27(30(20)38-19(7)33)28(34)26-21(12-10-16(3)4)29(35-8)25(37-18(6)32)14-23(26)39-24/h9-10,13-14H,11-12H2,1-8H3
InChiKey: XGJHNMLLMGPBFT-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	v-rel avian reticuloendotheliosis viral oncogene homolog A	Starlite/ChEMBL	References

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
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0157	0.1953	0.3199
Plasmodium vivax	type II NADH:ubiquinone oxidoreductase, putative	0.0042	0.0336	0.0528
Brugia malayi	glutamate synthase	0.0042	0.0336	0.0387
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0042	0.0336	0.055
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0157	0.1953	0.1674
Schistosoma mansoni	microtubule-associated protein tau	0.0731	1	1
Toxoplasma gondii	thioredoxin reductase	0.0453	0.6106	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0431	0.0098
Trypanosoma cruzi	trypanothione reductase, putative	0.0157	0.1953	0.2803
Mycobacterium leprae	THIOREDOXIN TRXC (TRX) (MPT46)	0.0042	0.0336	0.1256
Trichomonas vaginalis	glutathione reductase, putative	0.0157	0.1953	1
Mycobacterium ulcerans	ferredoxin reductase	0.0042	0.0336	0.1658
Plasmodium falciparum	type II NADH:ubiquinone oxidoreductase	0.0042	0.0336	0.0528
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0042	0.0336	0.055
Mycobacterium tuberculosis	Probable reductase	0.0042	0.0336	0.055
Mycobacterium ulcerans	NADH dehydrogenase Ndh1	0.0042	0.0336	0.1658
Mycobacterium ulcerans	glutamate synthase subunit beta	0.0042	0.0336	0.1658
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0157	0.1953	0.2803
Brugia malayi	Thioredoxin reductase	0.0453	0.6106	1
Mycobacterium ulcerans	monoxygenase	0.0042	0.0336	0.1658
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0431	0.0545
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0103	0.0459
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0042	0.0336	1
Mycobacterium ulcerans	NADPH:adrenodoxin oxidoreductase FprA	0.0042	0.0336	0.1658
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0157	0.1953	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0103	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0336	0.0528
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0157	0.1953	0.2803
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0103	0.0459
Plasmodium falciparum	ferrodoxin reductase-like protein	0.0042	0.0336	0.0528
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0103	0.0459
Leishmania major	2,4-dienoyl-coa reductase fadh1, putative	0.0042	0.0336	0.0387
Schistosoma mansoni	hypothetical protein	0.0179	0.2268	0.1999
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0103	0.0459
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0157	0.1953	0.3082
Mycobacterium tuberculosis	Possible dehydrogenase/reductase	0.0042	0.0336	0.055
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0157	0.1953	0.1674
Mycobacterium ulcerans	thioredoxin reductase TrxB2	0.0042	0.0336	0.1658
Onchocerca volvulus		0.0042	0.0336	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0157	0.1953	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0103	0.0146
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0042	0.0336	0.1256
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0431	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0103	0.0146
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0157	0.1953	0.2803
Plasmodium vivax	glutathione reductase, putative	0.0453	0.6106	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0157	0.1953	1
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0042	0.0336	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0431	0.0098
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0157	0.1953	1
Trichomonas vaginalis	mercuric reductase, putative	0.0157	0.1953	1
Mycobacterium tuberculosis	Probable NADH-dependent glutamate synthase (small subunit) GltD (L-glutamate synthase) (L-glutamate synthetase) (NADH-glutamate	0.0042	0.0336	0.055
Mycobacterium leprae	PROBABLE NADPH:ADRENODOXIN OXIDOREDUCTASE FPRB (ADRENODOXIN REDUCTASE) (AR) (FERREDOXIN-NADP(+) REDUCTASE)	0.0042	0.0336	0.1256
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0157	0.1953	0.2803
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0431	0.0683
Mycobacterium ulcerans	NADPH:adrenodoxin oxidoreductase FprA	0.0042	0.0336	0.1658
Mycobacterium ulcerans	NADH dehydrogenase	0.0042	0.0336	0.1658
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0042	0.0336	1
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0157	0.1953	0.3082
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0042	0.0336	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0157	0.1953	0.2803
Leishmania major	hypothetical protein, conserved	0.0042	0.0336	0.0387
Mycobacterium tuberculosis	Probable NADPH:adrenodoxin oxidoreductase FprB (adrenodoxin reductase) (AR) (ferredoxin-NADP(+) reductase)	0.0042	0.0336	0.055
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0431	0.0098
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0431	0.0098
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0453	0.6106	0.5971
Mycobacterium ulcerans	NADPH dependent 2,4-dienoyl-CoA reductase FadH	0.0042	0.0336	0.1658
Leishmania major	2,4-dienoyl-coa reductase-like protein	0.0042	0.0336	0.0387
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0157	0.1953	1
Plasmodium falciparum	glutathione reductase	0.0157	0.1953	0.3183
Plasmodium falciparum	thioredoxin reductase	0.0453	0.6106	1
Treponema pallidum	NADH oxidase	0.0157	0.1953	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0453	0.6106	0.5971
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0115	0.1369	0.2108
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0157	0.1953	0.3082
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0157	0.1953	0.2803
Leishmania major	trypanothione reductase	0.0453	0.6106	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0157	0.1953	0.3199
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0014	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0103	0.0146
Mycobacterium leprae	Probable NADH-dependent glutamate synthase (small subunit) GltD (L-glutamate synthase) (L-glutamate synthetase) (NADH-glutamate	0.0042	0.0336	0.1256
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0157	0.1953	0.2803
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0042	0.0336	0.055
Mycobacterium ulcerans	NADPH:adrenodoxin oxidoreductase FprB	0.0042	0.0336	0.1658
Toxoplasma gondii	NADPH-glutathione reductase	0.0157	0.1953	0.2803
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0157	0.1953	0.3082
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0157	0.1953	0.2803
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0157	0.1953	0.3183
Mycobacterium ulcerans	dehydrogenase	0.0042	0.0336	0.1658
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0103	0.0169
Plasmodium vivax	ferrodoxin reductase, putative	0.0042	0.0336	0.0528
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0157	0.1953	0.2803
Mycobacterium tuberculosis	Probable NADPH dependent 2,4-dienoyl-CoA reductase FadH (2,4-dienoyl coenzyme A reductase) (4-enoyl-CoA reductase)	0.0042	0.0336	0.055
Chlamydia trachomatis	thioredoxin reductase	0.0042	0.0336	0.1658
Loa Loa (eye worm)	glutathione reductase	0.0453	0.6106	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0157	0.1953	0.3082
Leishmania major	hypothetical protein, conserved	0.0042	0.0336	0.0387
Echinococcus granulosus	geminin	0.0179	0.2268	0.1999
Mycobacterium tuberculosis	Probable dehydrogenase	0.0042	0.0336	0.055
Mycobacterium tuberculosis	Probable thioredoxin reductase TrxB2 (TRXR) (TR)	0.0042	0.0336	0.055
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0431	0.0098
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0042	0.0336	0.0387
Schistosoma mansoni	hypothetical protein	0.0179	0.2268	0.1999
Mycobacterium ulcerans	NADH dehydrogenase Ndh	0.0042	0.0336	0.1658
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0157	0.1953	0.2803
Loa Loa (eye worm)	programmed cell death 8	0.0042	0.0336	0.0528
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0103	0.0459
Plasmodium falciparum	glutathione reductase	0.0453	0.6106	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0115	0.1369	0.2108
Plasmodium vivax	thioredoxin reductase, putative	0.0453	0.6106	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0431	0.0098
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0042	0.0336	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0157	0.1953	0.3183
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0157	0.1953	0.3183
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0042	0.0336	1
Echinococcus multilocularis	geminin	0.0179	0.2268	0.1999
Brugia malayi	glutathione reductase	0.0453	0.6106	1
Plasmodium vivax	NAD(P)H-dependent glutamate synthase, putative	0.0042	0.0336	0.0528
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0178	0.2246	0.1977
Trypanosoma brucei	trypanothione reductase	0.0453	0.6106	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0157	0.1953	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0042	0.0336	0.055
Brugia malayi	NADPH:adrenodoxin oxidoreductase, mitochondrial precursor	0.0042	0.0336	0.0387
Leishmania major	NADH dehydrogenase, putative	0.0042	0.0336	0.0387
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0157	0.1953	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0157	0.1953	0.3183
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0336	0.1658
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0157	0.1953	0.3199
Trypanosoma cruzi	trypanothione reductase, putative	0.0453	0.6106	1
Mycobacterium tuberculosis	NADPH:adrenodoxin oxidoreductase FprA (NADPH-ferredoxin reductase)	0.0042	0.0336	0.055
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0453	0.6106	1
Plasmodium falciparum	thioredoxin reductase	0.0157	0.1953	0.3183
Mycobacterium tuberculosis	Probable oxidoreductase	0.0157	0.1953	0.3199
Mycobacterium leprae	Probable NADPH:adrenodoxin oxidoreductase FprA (NADPH-FERREDOXIN REDUCTASE)	0.0042	0.0336	0.1256
Entamoeba histolytica	thioredoxin reductase, putative	0.0042	0.0336	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0157	0.1953	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0103	0.0459
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0178	0.2246	0.1977
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0157	0.1953	0.1674
Loa Loa (eye worm)	thioredoxin reductase	0.0453	0.6106	1
Plasmodium falciparum	NAD(P)H-dependent glutamate synthase, putative	0.0042	0.0336	0.0528
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0157	0.1953	0.2803
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0103	0.0459
Leishmania major	hypothetical protein, conserved	0.0042	0.0336	0.0387
Echinococcus multilocularis	microtubule associated protein 2	0.0731	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0157	0.1953	0.2803
Loa Loa (eye worm)	pyridine nucleotide-disufhide oxidoreductase	0.0042	0.0336	0.0528
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0103	0.0459
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0157	0.1953	0.2803
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0042	0.0336	0.0387

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 6 uM	Cytotoxicity against human HT-29 cells after 3 days by sulforhodamine B assay	ChEMBL.	21428375
IC50 (binding)	> 10 uM	Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA	ChEMBL.	21428375

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: CHEMBL1782243

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 1517692