TDR Targets

Basic information

Technical information

TDR Targets ID: 408124
Name: (2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3 R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfany lmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(amino methyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyo xolan-2-yl]oxy-4,6-diamino-3-hydroxycyclohexy l]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
MW: 850.979 | Formula: C38H58N8O12S
H donors: 13 H acceptors: 7 LogP: -4.37 Rotable bonds: 14
Rule of 5 violations (Lipinski): 3
SMILES: NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CSCCNc3c4ccccc4nc4c3cccc4)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](O)[C@H](N)C[C@@H]([C@H]2O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)O)N
InChi: 1S/C38H58N8O12S/c39-12-21-28(48)30(50)24(43)36(53-21)56-33-18(42)11-17(41)27(47)35(33)58-38-32(52)34(57-37-25(44)31(51)29(49)22(13-40)54-37)23(55-38)14-59-10-9-45-26-15-5-1-3-7-19(15)46-20-8-4-2-6-16(20)26/h1-8,17-18,21-25,27-38,47-52H,9-14,39-44H2,(H,45,46)/t17-,18+,21-,22+,23-,24-,25-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+/m1/s1
InChiKey: IKIPSKJKPMQZMY-NTNIMXRUSA-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

(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-tetrahydrofuran-2-yl]oxy-4,6-diamino-3-hydroxy-cyclohexoxy]-5-amino-2-(aminomethyl)tetrahydropyran-3,4-diol
(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[[(2R,3R,4S,5S)-5-[[2-(9-acridinylamino)ethylthio]methyl]-4-[[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-2-tetrahydropyranyl]oxy]-3-hydroxy-2-tetrahydrofuranyl]oxy]-4,6-diamino-3-hydroxycyclohexoxy]-5-amino-2-(aminomethyl)tetrahydropyran-3,4-diol
(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-6-(aminomethyl)-3-azanyl-4,5-dihydroxy-oxan-2-yl]oxy-3-hydroxy-oxolan-2-yl]oxy-4,6-bis(azanyl)-3-hydroxy-cyclohexyl]oxy-2-(aminomethyl)-5-azanyl-oxane-3,4-diol
(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[[2-(acridin-9-ylamino)ethylthio]methyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-tetrahydrofuran-2-yl]oxy-4,6-diamino-3-hydroxy-cyclohexoxy]-5-amino-2-(aminomethyl)tetrahydropyran-3,4-diol
(2R,3S,4R,5R,6R)-6-[(1R,2R,3S,4R,6S)-2-[(2R,3R,4S,5S)-5-[2-(acridin-9-ylamino)ethylsulfanylmethyl]-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-oxan-2-yl]oxy-3-hydroxy-oxolan-2-yl]oxy-4,6-diamino-3-hydroxy-cyclohexyl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol

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	0.0041	0.0044	0.0044
Brugia malayi	Cation transporter family protein	0.0041	0.0044	0.0044
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0041	0.0044	0.0044
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0041	0.0044	0.0044
Loa Loa (eye worm)	ACC-1 protein	0.0041	0.0044	0.0044
Onchocerca volvulus	Putative nachr subunit	0.0041	0.0044	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0041	0.0044	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0041	0.0044	1
Echinococcus granulosus	nAChR subunit	0.0041	0.0044	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0041	0.0044	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0041	0.0044	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0041	0.0044	1
Onchocerca volvulus		0.0041	0.0044	1
Onchocerca volvulus		0.0041	0.0044	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0041	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.4335	1	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0041	0.0044	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0041	0.0044	0.0044
Echinococcus multilocularis	glycine receptor subunit beta	0.0041	0.0044	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0044	0.0044
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0041	0.0044	1
Onchocerca volvulus		0.0041	0.0044	1
Toxoplasma gondii	hypothetical protein	0.0048	0.006	0.5
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0041	0.0044	0.0044
Leishmania major	mitochondrial DNA polymerase beta	0.0297	0.0638	0.1002
Onchocerca volvulus		0.0041	0.0044	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0044	0.0044
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0041	0.0044	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Loa Loa (eye worm)	LGC-31 protein	0.0041	0.0044	0.0044
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0297	0.0638	0.1537
Onchocerca volvulus		0.0041	0.0044	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0041	0.0044	1
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0041	0.0044	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0041	0.0044	1
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0041	0.0044	1
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0041	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Mycobacterium ulcerans	hypothetical protein	0.0157	0.0312	0.5
Echinococcus granulosus	glycine receptor subunit beta	0.0041	0.0044	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0157	0.0312	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0041	0.0044	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0041	0.0044	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0041	0.0044	1
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0041	0.0044	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0041	0.0044	0.0044
Schistosoma mansoni	nAChR subunit	0.0041	0.0044	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0044	0.0044
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0041	0.0044	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0067	0.0055
Leishmania major	malonyl-coa decarboxylase-like protein	0.1703	0.3898	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1703	0.3898	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0041	0.0044	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0141	0.0275	0.0595
Brugia malayi	Cation transporter family protein	0.0041	0.0044	0.0044
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0041	0.0044	0.0044
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0041	0.0044	0.0044
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0041	0.0044	1
Schistosoma mansoni	nAChR subunit	0.0041	0.0044	1
Schistosoma mansoni	nAChR subunit	0.0041	0.0044	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0044	0.0044
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0297	0.0638	0.1537
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0041	0.0044	0.0044
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0041	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Echinococcus multilocularis	nAChR subunit	0.0041	0.0044	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0041	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Echinococcus granulosus	glycine receptor subunit beta	0.0041	0.0044	1
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0041	0.0044	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0041	0.0044	1
Entamoeba histolytica	hypothetical protein	0.0022	0	0.5
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0141	0.0275	0.0595
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0041	0.0044	0.0044
Onchocerca volvulus		0.0041	0.0044	1
Schistosoma mansoni	nAChR subunit	0.0041	0.0044	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Schistosoma mansoni	nAChR subunit	0.0041	0.0044	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1703	0.3898	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0041	0.0044	0.0044
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0041	0.0044	0.0044
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.1703	0.3898	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0297	0.0638	0.1537
Brugia malayi	Cation transporter family protein	0.0041	0.0044	0.0044
Echinococcus multilocularis	glycine receptor subunit beta	0.0041	0.0044	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0041	0.0044	1
Loa Loa (eye worm)	ACC-1 protein	0.0041	0.0044	0.0044
Schistosoma mansoni	nAChR subunit	0.0041	0.0044	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0041	0.0044	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0041	0.0044	1
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0041	0.0044	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0041	0.0044	0.0044
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	0.4335	1	0.5
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0041	0.0044	0.0044
Schistosoma mansoni	nAChR subunit	0.0041	0.0044	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Brugia malayi	excitatory GABA receptor EXP-1A	0.0041	0.0044	0.0044
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0041	0.0044	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0041	0.0044	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0044	0.0044

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.5 uM	Inhibition of Rev binding to Rev response element RNA in absence of competitor RNA	ChEMBL.	16875816
IC50 (binding)	= 9.8 uM	Inhibition of Rev binding to Rev response element RNA in presence of competitor RNA	ChEMBL.	16875816

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

PubChem: 10440597

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 408124