TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 539.832 | Formula: C35H57NO3
H donors: 4 H acceptors: 3 LogP: 7.06 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@](CCCN[C@H](c1ccccc1)C)(O)C)C)C)(C)C)O
InChi: 1S/C35H57NO3/c1-23(24-12-9-8-10-13-24)36-21-11-17-35(7,39)25-14-19-34(6)30(25)26(37)22-28-32(4)18-16-29(38)31(2,3)27(32)15-20-33(28,34)5/h8-10,12-13,23,25-30,36-39H,11,14-22H2,1-7H3/t23-,25-,26+,27-,28+,29-,30-,32-,33+,34+,35-/m0/s1
InChiKey: SUCPORHPVROVMZ-GSZPNNGISA-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
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0528	0.7415
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0121	0.0528	0.7415
Trypanosoma cruzi	hypothetical protein, conserved	0.0121	0.0528	0.5
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0121	0.0528	0.5
Echinococcus multilocularis	NADPH:adrenodoxin oxidoreductase	0.0121	0.0528	0.7415
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0121	0.0528	0.5
Leishmania major	hypothetical protein, conserved	0.0121	0.0528	0.5
Plasmodium falciparum	glutathione reductase	0.0121	0.0528	0.5
Trypanosoma brucei	pyridine nucleotide-disulphide oxidoreductase, putative	0.0121	0.0528	0.5
Entamoeba histolytica	thioredoxin reductase, putative	0.1998	1	1
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.1998	1	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0121	0.0528	0.7415
Echinococcus multilocularis	glutamate synthase	0.0121	0.0528	0.7415
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0182	0.2551
Schistosoma mansoni	hypothetical protein	0.0121	0.0528	1
Trypanosoma brucei	2,4-dienoyl-coa reductase-like protein	0.0121	0.0528	0.5
Giardia lamblia	Thioredoxin reductase	0.1998	1	1
Leishmania major	hypothetical protein, conserved	0.0121	0.0528	0.5
Brugia malayi	glutamate synthase	0.0121	0.0528	0.7415
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0121	0.0528	0.7415
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0121	0.0528	0.5
Plasmodium falciparum	thioredoxin reductase	0.0121	0.0528	0.5
Plasmodium falciparum	thioredoxin reductase	0.0121	0.0528	0.5
Trypanosoma cruzi	NADPH:adrenodoxin oxidoreductase, mitochondrial, putative	0.0121	0.0528	0.5
Plasmodium vivax	ferrodoxin reductase, putative	0.0121	0.0528	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0121	0.0528	0.5
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0121	0.0528	0.5
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0121	0.0528	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0182	0.2551
Echinococcus granulosus	pyridine nucleotide disulfide oxidoreductase	0.0121	0.0528	0.7415
Loa Loa (eye worm)	thioredoxin reductase	0.0121	0.0528	0.7415
Plasmodium falciparum	NAD(P)H-dependent glutamate synthase, putative	0.0121	0.0528	0.5
Brugia malayi	NADPH:adrenodoxin oxidoreductase, mitochondrial precursor	0.0121	0.0528	0.7415
Schistosoma mansoni	glutamate synthase	0.0121	0.0528	1
Wolbachia endosymbiont of Brugia malayi	thioredoxin reductase	0.1998	1	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0121	0.0528	0.7415
Trypanosoma brucei	trypanothione reductase	0.0121	0.0528	0.5
Echinococcus multilocularis	apoptosis inducing factor 1 mitochondrial	0.0121	0.0528	0.7415
Trichomonas vaginalis	dihydrolipoamide dehydrogenase, putative	0.1998	1	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0121	0.0528	0.7415
Brugia malayi	Muscleblind-like protein	0.0158	0.0712	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0121	0.0528	0.5
Echinococcus multilocularis	sulfide:quinone oxidoreductase	0.0121	0.0528	0.7415
Plasmodium falciparum	ferrodoxin reductase-like protein	0.0121	0.0528	0.5
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0121	0.0528	0.5
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0121	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0712	1
Schistosoma mansoni	sulfide quinone reductase	0.0121	0.0528	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0121	0.0528	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0121	0.0528	0.7415
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0121	0.0528	0.5
Onchocerca volvulus		0.0121	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0712	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0121	0.0528	0.7415
Schistosoma mansoni	sulfide quinone reductase	0.0121	0.0528	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0121	0.0528	0.5
Trypanosoma cruzi	NADH dehydrogenase, putative	0.0121	0.0528	0.5
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0121	0.0528	0.5
Mycobacterium leprae	THIOREDOXIN TRXC (TRX) (MPT46)	0.1998	1	1
Leishmania major	trypanothione reductase	0.0121	0.0528	0.5
Toxoplasma gondii	non-proton pumping type-II NADH dehydrogenase I	0.0121	0.0528	0.5
Echinococcus granulosus	NADPH:adrenodoxin oxidoreductase	0.0121	0.0528	0.7415
Schistosoma mansoni	disulfide oxidoreductase	0.0121	0.0528	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0121	0.0528	0.5
Leishmania major	hypothetical protein, conserved	0.0121	0.0528	0.5
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0121	0.0528	0.5
Plasmodium vivax	NAD(P)H-dependent glutamate synthase, putative	0.0121	0.0528	0.5
Trypanosoma cruzi	pyridine nucleotide-disulphide oxidoreductase, putative	0.0121	0.0528	0.5
Trypanosoma cruzi	NADH dehydrogenase, putative	0.0121	0.0528	0.5
Toxoplasma gondii	NADH dehydrogenase (NDH2-II)	0.0121	0.0528	0.5
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0121	0.0528	0.7415
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0121	0.0528	0.5
Loa Loa (eye worm)	pyridine nucleotide-disufhide oxidoreductase	0.0121	0.0528	0.7415
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0121	0.0528	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0121	0.0528	0.5
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0121	0.0528	0.5
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0121	0.0528	0.5
Toxoplasma gondii	thioredoxin reductase	0.0121	0.0528	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.0121	0.0528	0.5
Trypanosoma cruzi	2,4-dienoyl-coa reductase fadh1, putative	0.0121	0.0528	0.5
Brugia malayi	Thioredoxin reductase	0.0121	0.0528	0.7415
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0121	0.0528	0.7415
Toxoplasma gondii	NADPH-glutathione reductase	0.0121	0.0528	0.5
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0121	0.0528	0.5
Mycobacterium tuberculosis	Probable thioredoxin reductase TrxB2 (TRXR) (TR)	0.1998	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0121	0.0528	0.5
Trypanosoma cruzi	2,4-dienoyl-coa reductase-like protein, putative	0.0121	0.0528	0.5
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0121	0.0528	0.7415
Treponema pallidum	thioredoxin reductase (trxB)	0.1998	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0121	0.0528	0.7415
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0121	0.0528	0.5
Schistosoma mansoni	glutamate synthase	0.0121	0.0528	1
Schistosoma mansoni	glutamate synthase	0.0121	0.0528	1
Echinococcus multilocularis	pyridine nucleotide disulfide oxidoreductase	0.0121	0.0528	0.7415
Loa Loa (eye worm)	glutathione reductase	0.0121	0.0528	0.7415
Plasmodium falciparum	type II NADH:ubiquinone oxidoreductase	0.0121	0.0528	0.5
Leishmania major	2,4-dienoyl-coa reductase fadh1, putative	0.0121	0.0528	0.5
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.1998	1	1
Echinococcus granulosus	muscleblind protein	0.0158	0.0712	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0121	0.0528	0.5
Trypanosoma brucei	NADPH:adrenodoxin oxidoreductase, mitochondrial, putative	0.0121	0.0528	0.5
Trypanosoma cruzi	pyridine nucleotide-disulphide oxidoreductase, putative	0.0121	0.0528	0.5
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0121	0.0528	0.5
Trypanosoma brucei	NADH dehydrogenase	0.0121	0.0528	0.5
Toxoplasma gondii	selenide, water dikinase	0.0121	0.0528	0.5
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.1998	1	1
Echinococcus multilocularis	muscleblind protein	0.0158	0.0712	1
Plasmodium vivax	type II NADH:ubiquinone oxidoreductase, putative	0.0121	0.0528	0.5
Mycobacterium ulcerans	thioredoxin reductase TrxB2	0.1998	1	1
Loa Loa (eye worm)	programmed cell death 8	0.0121	0.0528	0.7415
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0182	0.2551
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0121	0.0528	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0098	0.137
Trypanosoma cruzi	hypothetical protein, conserved	0.0121	0.0528	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.0098	0.1848
Plasmodium vivax	glutathione reductase, putative	0.0121	0.0528	0.5
Plasmodium falciparum	glutathione reductase	0.0121	0.0528	0.5
Trypanosoma brucei	pyridine nucleotide-disulphide oxidoreductase, putative	0.0121	0.0528	0.5
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0121	0.0528	0.5
Echinococcus granulosus	glutamate synthase	0.0121	0.0528	0.7415
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0182	0.2551
Echinococcus multilocularis	muscleblind protein 1	0.0158	0.0712	1
Echinococcus granulosus	sulfide:quinone oxidoreductase	0.0121	0.0528	0.7415
Leishmania major	2,4-dienoyl-coa reductase-like protein	0.0121	0.0528	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0098	0.137
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.1998	1	1
Leishmania major	NADH dehydrogenase, putative	0.0121	0.0528	0.5
Brugia malayi	glutathione reductase	0.0121	0.0528	0.7415
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0121	0.0528	0.5
Echinococcus granulosus	apoptosis inducing factor 1 mitochondrial	0.0121	0.0528	0.7415

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)		Inhibition of p-gp in human KB/VCR cells assessed as potentiation of 1 uM docetaxel-induced cytotoxicity at 5 uM after 72 hrs by MTT assay	ChEMBL.	23683834

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: CHEMBL2398098

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 1762448