TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 618.713 | Formula: C36H42O9
H donors: 0 H acceptors: 4 LogP: 5.6 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(COC1CC2CC3(C1(C)C(OC(=O)c1ccccc1)C(OC(=O)C)C(C3C)OC(=O)C)OC2(C)C)/C=C/c1ccccc1
InChi: 1S/C36H42O9/c1-22-30(42-23(2)37)31(43-24(3)38)32(44-33(40)26-15-11-8-12-16-26)35(6)29(19-27-20-36(22,35)45-34(27,4)5)41-21-28(39)18-17-25-13-9-7-10-14-25/h7-18,22,27,29-32H,19-21H2,1-6H3/b18-17+
InChiKey: QOMIKMZNCAFYNT-ISLYRVAYSA-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
Echinococcus granulosus	aldo keto reductase	0.0424	0.5195	0.6035
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0424	0.5195	0.6035
Trichomonas vaginalis	aldo/keto reductase, putative	0.0424	0.5195	1
Onchocerca volvulus		0.0424	0.5195	1
Entamoeba histolytica	aldose reductase, putative	0.0424	0.5195	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Echinococcus multilocularis	aldo keto reductase	0.0424	0.5195	0.5195
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0424	0.5195	1
Toxoplasma gondii	aldo-keto reductase	0.0123	0.1364	0.2625
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0385	0.0447
Loa Loa (eye worm)	oxidoreductase	0.0424	0.5195	1
Loa Loa (eye worm)	oxidoreductase	0.0424	0.5195	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0385	0.0385
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Schistosoma mansoni	pol-related	0.0424	0.5195	0.6035
Echinococcus granulosus	aldo keto reductase	0.0424	0.5195	0.6035
Leishmania major	prostaglandin f synthase, putative	0.0424	0.5195	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0424	0.5195	0.6035
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0385	0.0741
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0424	0.5195	0.6035
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Schistosoma mansoni	potassium channel beta	0.0123	0.1364	0.1584
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0424	0.5195	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0424	0.5195	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0424	0.5195	0.6035
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Echinococcus granulosus	microtubule associated protein 2	0.0693	0.8608	1
Onchocerca volvulus		0.0424	0.5195	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0424	0.5195	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.168	0.3234
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0424	0.5195	1
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0123	0.1364	0.2625
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0424	0.5195	1
Giardia lamblia	Aldose reductase	0.0424	0.5195	0.5
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0123	0.1364	0.2625
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0424	0.5195	0.6035
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0424	0.5195	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Onchocerca volvulus		0.0424	0.5195	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0424	0.5195	0.6035
Brugia malayi	Muscleblind-like protein	0.0148	0.168	0.3234
Echinococcus multilocularis	aldo keto reductase	0.0424	0.5195	0.5195
Mycobacterium leprae	Conserved hypothetical protein	0.0301	0.3633	0.5922
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Loa Loa (eye worm)	oxidoreductase	0.0424	0.5195	1
Echinococcus multilocularis	microtubule associated protein 2	0.0693	0.8608	0.8608
Schistosoma mansoni	aldo-keto reductase	0.0424	0.5195	0.6035
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0123	0.1364	0.2625
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Loa Loa (eye worm)	oxidoreductase	0.0424	0.5195	1
Mycobacterium tuberculosis	Conserved protein	0.0123	0.1364	0.2625
Loa Loa (eye worm)	hypothetical protein	0.0148	0.168	0.3234
Trypanosoma brucei	aldo-keto reductase, putative	0.0424	0.5195	1
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0123	0.1364	0.2625
Echinococcus multilocularis	muscleblind protein 1	0.0148	0.168	0.168
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Trypanosoma brucei	prostaglandin f synthase	0.0424	0.5195	1
Echinococcus granulosus	aldo keto reductase	0.0424	0.5195	0.6035
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0424	0.5195	0.6035
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0123	0.1364	0.2625
Giardia lamblia	Aldose reductase	0.0424	0.5195	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0385	0.0447
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0123	0.1364	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0123	0.1364	0.1584
Onchocerca volvulus		0.0424	0.5195	1
Trypanosoma cruzi	aldo-keto reductase	0.0424	0.5195	1
Echinococcus granulosus	aldehyde reductase	0.0301	0.3633	0.422
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0385	0.0447
Plasmodium falciparum	aldo-keto reductase, putative	0.0123	0.1364	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0424	0.5195	1
Brugia malayi	NADH-dependent xylose reductase	0.0123	0.1364	0.2625
Plasmodium vivax	aldehyde reductase, putative	0.0123	0.1364	1
Onchocerca volvulus		0.0424	0.5195	1
Mycobacterium ulcerans	oxidoreductase	0.0424	0.5195	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0424	0.5195	0.6035
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0385	0.0447
Entamoeba histolytica	aldose reductase, putative	0.0424	0.5195	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Leishmania major	aldo-keto reductase-like protein	0.0424	0.5195	1
Onchocerca volvulus		0.0424	0.5195	1
Schistosoma mansoni	microtubule-associated protein tau	0.0693	0.8608	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0385	0.0741
Echinococcus granulosus	voltage gated potassium channel subunit	0.0123	0.1364	0.1584
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0424	0.5195	0.6035
Plasmodium falciparum	aldehyde reductase, putative	0.0123	0.1364	1
Trypanosoma brucei	aldo/keto reductase, putative	0.0123	0.1364	0.2625
Echinococcus multilocularis	aldo keto reductase	0.0424	0.5195	0.5195
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0424	0.5195	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0424	0.5195	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0123	0.1364	0.2625
Echinococcus granulosus	hypothetical protein	0.0424	0.5195	0.6035
Trichomonas vaginalis	aldo-keto reductase, putative	0.0424	0.5195	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0424	0.5195	1
Echinococcus multilocularis	aldo keto reductase	0.0424	0.5195	0.5195
Loa Loa (eye worm)	oxidoreductase	0.0424	0.5195	1
Echinococcus multilocularis	aldehyde reductase	0.0301	0.3633	0.3633
Trichomonas vaginalis	aldo/keto reductase, putative	0.0424	0.5195	1
Loa Loa (eye worm)	hypothetical protein	0.0424	0.5195	1
Entamoeba histolytica	aldose reductase, putative	0.0424	0.5195	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Echinococcus multilocularis	muscleblind protein	0.0148	0.168	0.168
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0385	0.0385
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0385	0.0447
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Echinococcus granulosus	muscleblind protein	0.0148	0.168	0.1952
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0123	0.1364	0.1364
Trichomonas vaginalis	aldo/keto reductase, putative	0.0424	0.5195	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0424	0.5195	0.5195
Toxoplasma gondii	aldose reductase, putative	0.0424	0.5195	1
Schistosoma mansoni	aldo-keto reductase	0.0424	0.5195	0.6035
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0424	0.5195	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 2.717 uM	Concentration of compound inhibiting Pgp-mediated DNM transport in NIH3T3 cells transfected with human MDR1 protein	ChEMBL.	15974580
Ki (functional)	= 2.717 uM	Concentration of compound inhibiting Pgp-mediated DNM transport in NIH3T3 cells transfected with human MDR1 protein	ChEMBL.	15974580

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	15974580

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 332715