TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 557.632 | Formula: C30H39NO9
H donors: 0 H acceptors: 2 LogP: 4.78 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(/C=C/C(=O)OCCCN(CCCOC(=O)/C=C/c2cc(OC)c(c(c2)OC)OC)C)ccc1OC
InChi: 1S/C30H39NO9/c1-31(15-7-17-39-28(32)13-10-22-9-12-24(34-2)25(19-22)35-3)16-8-18-40-29(33)14-11-23-20-26(36-4)30(38-6)27(21-23)37-5/h9-14,19-21H,7-8,15-18H2,1-6H3/b13-10+,14-11+
InChiKey: UZWBTKVNLXACMQ-IFQMDVHZSA-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
Mycobacterium ulcerans	hypothetical protein	0.0025	0.1263	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0092	0.6874	0.8837
Brugia malayi	Thioredoxin reductase	0.004	0.2529	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.1263	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0041	0.2574	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.1263	0.4993
Plasmodium falciparum	thioredoxin reductase	0.004	0.2529	1
Leishmania major	trypanothione reductase	0.004	0.2529	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0725	0.1864
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0014	0.0312	0.5
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0014	0.0312	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1263	0.298
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.1263	0.5
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.004	0.2529	0.2985
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.1263	0.4993
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0041	0.2574	1
Plasmodium vivax	glutathione reductase, putative	0.004	0.2529	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.1263	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0014	0.0312	0.1234
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0638	0.0439
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0102	0.7738	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0092	0.6874	0.8837
Trypanosoma brucei	trypanothione reductase	0.004	0.2529	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0638	0.0439
Trypanosoma cruzi	trypanothione reductase, putative	0.004	0.2529	1
Plasmodium falciparum	glutathione reductase	0.004	0.2529	1
Mycobacterium tuberculosis	Probable reductase	0.0092	0.6874	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1263	0.298
Mycobacterium tuberculosis	Probable dehydrogenase	0.0092	0.6874	0.8837
Loa Loa (eye worm)	glutathione reductase	0.004	0.2529	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0102	0.7738	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0638	0.0439
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0092	0.6874	0.8667
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.1263	1
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0725	0.1864
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0725	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.1263	0.5
Toxoplasma gondii	thioredoxin reductase	0.004	0.2529	1
Plasmodium vivax	thioredoxin reductase, putative	0.004	0.2529	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.1263	0.128
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.1263	1
Onchocerca volvulus		0.0025	0.1263	0.5
Brugia malayi	glutathione reductase	0.004	0.2529	1
Treponema pallidum	NADH oxidase	0.0014	0.0312	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.1263	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.1263	0.4288
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.1263	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0102	0.7738	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0725	0.4346
Loa Loa (eye worm)	thioredoxin reductase	0.004	0.2529	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0638	0.0439
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.1263	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.1263	0.4288
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.1263	0.4288
Trichomonas vaginalis	mercuric reductase, putative	0.0014	0.0312	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.1263	0.128
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0092	0.6874	0.8837
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.1263	0.4993
Mycobacterium tuberculosis	Probable oxidoreductase	0.0102	0.7738	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.1263	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0092	0.6874	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1263	0.298
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0725	0.0556
Trichomonas vaginalis	glutathione reductase, putative	0.0014	0.0312	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0014	0.0312	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
INH (binding)	= 1.4 uM	Inhibition of P-glycoprotein-mediated multidrug resistance in human doxorubicin-resistant K562 cells assessed as drug level causing 20% increase in nuclear concentration of pirarubicin by spectrofluorimetry	ChEMBL.	20104851

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: CHEMBL1087125

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 1109320