TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 514.566 | Formula: C31H30O7
H donors: 2 H acceptors: 4 LogP: 8.04 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1c(OC(=O)c2ccccc2)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O
InChi: 1S/C31H30O7/c1-17(2)11-13-20-22(32)15-23-27(28(20)33)29(34)26-21(14-12-18(3)4)30(36-5)25(16-24(26)37-23)38-31(35)19-9-7-6-8-10-19/h6-12,15-16,32-33H,13-14H2,1-5H3
InChiKey: PZHXWXLAJJOECM-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 ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0132	0.1711	1
Leishmania major	2,4-dienoyl-coa reductase-like protein	0.0035	0.0271	0.0317
Plasmodium falciparum	thioredoxin reductase	0.038	0.5407	1
Plasmodium falciparum	glutathione reductase	0.0132	0.1711	0.3146
Echinococcus granulosus	thioredoxin glutathione reductase	0.038	0.5407	0.5279
Treponema pallidum	NADH oxidase	0.0132	0.1711	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0132	0.1711	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0097	0.1191	0.2051
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0132	0.1711	0.3165
Leishmania major	trypanothione reductase	0.038	0.5407	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.1711	0.2803
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0103	0.0165
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0014	0.0027
Mycobacterium leprae	Probable NADH-dependent glutamate synthase (small subunit) GltD (L-glutamate synthase) (L-glutamate synthetase) (NADH-glutamate	0.0035	0.0271	0.1046
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0132	0.1711	0.2803
Mycobacterium ulcerans	NADPH:adrenodoxin oxidoreductase FprB	0.0035	0.0271	0.1515
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0035	0.0271	0.0502
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0132	0.1711	0.3031
Toxoplasma gondii	NADPH-glutathione reductase	0.0132	0.1711	0.2803
Mycobacterium ulcerans	dehydrogenase	0.0035	0.0271	0.1515
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0132	0.1711	0.3146
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.1711	0.2803
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0103	0.0191
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.1711	0.2803
Plasmodium vivax	ferrodoxin reductase, putative	0.0035	0.0271	0.0477
Chlamydia trachomatis	thioredoxin reductase	0.0035	0.0271	0.1515
Mycobacterium tuberculosis	Probable NADPH dependent 2,4-dienoyl-CoA reductase FadH (2,4-dienoyl coenzyme A reductase) (4-enoyl-CoA reductase)	0.0035	0.0271	0.0502
Leishmania major	hypothetical protein, conserved	0.0035	0.0271	0.0317
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0132	0.1711	0.3031
Loa Loa (eye worm)	glutathione reductase	0.038	0.5407	1
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0178	0.24	0.2188
Mycobacterium tuberculosis	Probable thioredoxin reductase TrxB2 (TRXR) (TR)	0.0035	0.0271	0.0502
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0431	0.0164
Mycobacterium tuberculosis	Probable dehydrogenase	0.0035	0.0271	0.0502
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0103	0.0525
Loa Loa (eye worm)	programmed cell death 8	0.0035	0.0271	0.0477
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.1711	0.2803
Mycobacterium ulcerans	NADH dehydrogenase Ndh	0.0035	0.0271	0.1515
Echinococcus granulosus	geminin	0.0169	0.2268	0.2052
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0035	0.0271	0.0317
Plasmodium falciparum	glutathione reductase	0.038	0.5407	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0431	0.0164
Plasmodium vivax	thioredoxin reductase, putative	0.038	0.5407	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0097	0.1191	0.2051
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0132	0.1711	0.3146
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0035	0.0271	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0132	0.1711	0.3146
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0035	0.0271	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0132	0.1711	0.2803
Trypanosoma brucei	trypanothione reductase	0.038	0.5407	1
Echinococcus multilocularis	geminin	0.0169	0.2268	0.2052
Plasmodium vivax	NAD(P)H-dependent glutamate synthase, putative	0.0035	0.0271	0.0477
Brugia malayi	glutathione reductase	0.038	0.5407	1
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0178	0.24	0.2188
Leishmania major	NADH dehydrogenase, putative	0.0035	0.0271	0.0317
Brugia malayi	NADPH:adrenodoxin oxidoreductase, mitochondrial precursor	0.0035	0.0271	0.0317
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0035	0.0271	0.0502
Trypanosoma cruzi	trypanothione reductase, putative	0.038	0.5407	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0132	0.1711	0.3165
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0271	0.1515
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0132	0.1711	0.3146
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0132	0.1711	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.038	0.5407	1
Mycobacterium tuberculosis	NADPH:adrenodoxin oxidoreductase FprA (NADPH-ferredoxin reductase)	0.0035	0.0271	0.0502
Plasmodium falciparum	thioredoxin reductase	0.0132	0.1711	0.3146
Entamoeba histolytica	thioredoxin reductase, putative	0.0035	0.0271	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0132	0.1711	1
Mycobacterium leprae	Probable NADPH:adrenodoxin oxidoreductase FprA (NADPH-FERREDOXIN REDUCTASE)	0.0035	0.0271	0.1046
Mycobacterium tuberculosis	Probable oxidoreductase	0.0132	0.1711	0.3165
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0132	0.1711	0.148
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0103	0.0525
Schistosoma mansoni	hypothetical protein	0.0169	0.2268	0.2052
Echinococcus multilocularis	microtubule associated protein 2	0.0688	1	1
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0103	0.0525
Leishmania major	hypothetical protein, conserved	0.0035	0.0271	0.0317
Plasmodium falciparum	NAD(P)H-dependent glutamate synthase, putative	0.0035	0.0271	0.0477
Loa Loa (eye worm)	thioredoxin reductase	0.038	0.5407	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0132	0.1711	0.2803
Loa Loa (eye worm)	pyridine nucleotide-disufhide oxidoreductase	0.0035	0.0271	0.0477
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.1711	0.2803
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0132	0.1711	0.2803
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0035	0.0271	0.0317
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0103	0.0525
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0132	0.1711	0.3165
Plasmodium vivax	type II NADH:ubiquinone oxidoreductase, putative	0.0035	0.0271	0.0477
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0035	0.0271	0.0502
Brugia malayi	glutamate synthase	0.0035	0.0271	0.0317
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0132	0.1711	0.148
Trypanosoma cruzi	trypanothione reductase, putative	0.0132	0.1711	0.2803
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0431	0.0164
Schistosoma mansoni	microtubule-associated protein tau	0.0688	1	1
Toxoplasma gondii	thioredoxin reductase	0.038	0.5407	1
Mycobacterium ulcerans	NADH dehydrogenase Ndh1	0.0035	0.0271	0.1515
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0035	0.0271	0.0502
Mycobacterium tuberculosis	Probable reductase	0.0035	0.0271	0.0502
Mycobacterium ulcerans	ferredoxin reductase	0.0035	0.0271	0.1515
Plasmodium falciparum	type II NADH:ubiquinone oxidoreductase	0.0035	0.0271	0.0477
Trichomonas vaginalis	glutathione reductase, putative	0.0132	0.1711	1
Mycobacterium leprae	THIOREDOXIN TRXC (TRX) (MPT46)	0.0035	0.0271	0.1046
Mycobacterium ulcerans	glutamate synthase subunit beta	0.0035	0.0271	0.1515
Brugia malayi	Thioredoxin reductase	0.038	0.5407	1
Mycobacterium ulcerans	monoxygenase	0.0035	0.0271	0.1515
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0132	0.1711	0.3031
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0431	0.0617
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0132	0.1711	1
Mycobacterium ulcerans	NADPH:adrenodoxin oxidoreductase FprA	0.0035	0.0271	0.1515
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0035	0.0271	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0103	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0271	0.0477
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0103	0.0191
Schistosoma mansoni	hypothetical protein	0.0169	0.2268	0.2052
Leishmania major	2,4-dienoyl-coa reductase fadh1, putative	0.0035	0.0271	0.0317
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0103	0.0525
Plasmodium falciparum	ferrodoxin reductase-like protein	0.0035	0.0271	0.0477
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0103	0.0525
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0132	0.1711	0.2803
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0132	0.1711	0.3031
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0103	0.0525
Mycobacterium ulcerans	thioredoxin reductase TrxB2	0.0035	0.0271	0.1515
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0132	0.1711	0.148
Mycobacterium tuberculosis	Possible dehydrogenase/reductase	0.0035	0.0271	0.0502
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0132	0.1711	1
Onchocerca volvulus		0.0035	0.0271	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.1711	0.2803
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0431	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0103	0.0165
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0035	0.0271	0.1046
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0103	0.0165
Plasmodium vivax	glutathione reductase, putative	0.038	0.5407	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0431	0.0164
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0035	0.0271	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0132	0.1711	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0132	0.1711	1
Mycobacterium tuberculosis	Probable NADH-dependent glutamate synthase (small subunit) GltD (L-glutamate synthase) (L-glutamate synthetase) (NADH-glutamate	0.0035	0.0271	0.0502
Trichomonas vaginalis	mercuric reductase, putative	0.0132	0.1711	1
Mycobacterium leprae	PROBABLE NADPH:ADRENODOXIN OXIDOREDUCTASE FPRB (ADRENODOXIN REDUCTASE) (AR) (FERREDOXIN-NADP(+) REDUCTASE)	0.0035	0.0271	0.1046
Mycobacterium ulcerans	NADPH:adrenodoxin oxidoreductase FprA	0.0035	0.0271	0.1515
Mycobacterium ulcerans	NADH dehydrogenase	0.0035	0.0271	0.1515
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0431	0.0772
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0132	0.1711	0.2803
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0035	0.0271	1
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0035	0.0271	1
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0132	0.1711	0.3031
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0431	0.0164
Leishmania major	hypothetical protein, conserved	0.0035	0.0271	0.0317
Mycobacterium tuberculosis	Probable NADPH:adrenodoxin oxidoreductase FprB (adrenodoxin reductase) (AR) (ferredoxin-NADP(+) reductase)	0.0035	0.0271	0.0502
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0132	0.1711	0.2803
Mycobacterium ulcerans	NADPH dependent 2,4-dienoyl-CoA reductase FadH	0.0035	0.0271	0.1515
Echinococcus multilocularis	thioredoxin glutathione reductase	0.038	0.5407	0.5279
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0431	0.0164

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 1.9 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
IC50 (functional)	> 10 uM	Effect on mitochondrial membrane potential in human HT-29 cells after 2 hrs using JC-1 staining by fluorescence assay	ChEMBL.	21428375

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21428375

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: CHEMBL1782245

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 1517694