TDR Targets

Basic information

Technical information

TDR Targets ID: 1131599
Name: sodium 2-[[4-oxo-4-[[1-oxo-1-(tetradecylamino )-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hyd roxymethyl)oxan-2-yl]oxypropan-2-yl]amino]but anoyl]amino]ethanesulfonate
MW: 691.807 | Formula: C29H54N3NaO12S
H donors: 8 H acceptors: 10 LogP: 1.38 Rotable bonds: 28
Rule of 5 violations (Lipinski): 3
SMILES: CCCCCCCCCCCCCCNC(=O)C(NC(=O)CCC(=O)NCCS(=O)(=O)[O-])CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O.[Na+]
InChi: 1S/C29H55N3O12S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-31-28(39)21(20-43-29-27(38)26(37)25(36)22(19-33)44-29)32-24(35)15-14-23(34)30-17-18-45(40,41)42;/h21-22,25-27,29,33,36-38H,2-20H2,1H3,(H,30,34)(H,31,39)(H,32,35)(H,40,41,42);/q;+1/p-1/t21?,22-,25+,26+,27-,29-;/m1./s1
InChiKey: UBMXFVBKGDCDAI-LPGDLSFOSA-M

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

sodium 2-[[4-oxo-4-[[2-oxo-2-(tetradecylamino)-1-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]ethyl]amino]butanoyl]amino]ethanesulfonate
sodium 2-[[1,4-dioxo-4-[[2-oxo-2-(tetradecylamino)-1-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]ethyl]amino]butyl]amino]ethanesulfonate
sodium 2-[[4-keto-4-[[2-keto-2-(myristylamino)-1-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]ethyl]amino]butanoyl]amino]ethanesulfonate
sodium 2-[[4-oxo-4-[[1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-propan-2-yl]amino]butanoyl]amino]ethanesulfonate

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
Schistosoma mansoni	jumonji domain containing protein	0.006	0.1112	0.1112
Schistosoma mansoni	gabp alpha	0.0073	0.1531	0.1531
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0043	0.0613	0.0649
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0709	0.0709
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0709	0.0709
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0043	0.0613	0.0613
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0195	0.5218	0.8591
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0073	0.1531	0.1619
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0251	0.0266
Schistosoma mansoni	alpha-glucosidase	0.0168	0.4394	0.4394
Echinococcus granulosus	neutral alpha glucosidase AB	0.0043	0.0613	0.0613
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0195	0.5218	0.5218
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0173	0.455	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0043	0.0613	1
Brugia malayi	intermediate filament protein	0.0029	0.019	0.0312
Echinococcus granulosus	lysosomal alpha glucosidase	0.0195	0.5218	0.5218
Schistosoma mansoni	lamin	0.0029	0.019	0.019
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0613	1
Trypanosoma cruzi	Emopamil binding protein, putative	0.0133	0.3338	1
Echinococcus multilocularis	importin subunit beta 1	0.0031	0.0251	0.0251
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0709	0.075
Echinococcus multilocularis	lamin	0.0029	0.019	0.019
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0613	1
Leishmania major	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0133	0.3338	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0113	0.2741	0.2741
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0709	0.1168
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0173	0.455	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1086	0.1086
Schistosoma mansoni	importin beta-1	0.0031	0.0251	0.0251
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.019	0.0201
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0195	0.5218	0.5519
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0043	0.0613	1
Brugia malayi	Importin beta-1 subunit	0.0031	0.0251	0.0413
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1086	0.2388
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0613	1
Schistosoma mansoni	alpha glucosidase	0.0043	0.0613	0.0613
Toxoplasma gondii	hypothetical protein	0.006	0.1109	0.2437
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0133	0.3338	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0071	0.1162
Schistosoma mansoni	alpha-glucosidase	0.0168	0.4394	0.4394
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0709	0.0709
Entamoeba histolytica	hypothetical protein	0.0025	0.0071	0.1162
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0043	0.0613	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.006	0.1112	0.1112
Brugia malayi	RNA, U transporter 1	0.0089	0.2005	0.3301
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0113	0.2741	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0173	0.455	0.455
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0613	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0043	0.0613	1
Echinococcus multilocularis	snurportin 1	0.0334	0.9455	0.9455
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0113	0.2741	1
Onchocerca volvulus		0.0113	0.2723	0.7143
Echinococcus granulosus	importin subunit beta 1	0.0031	0.0251	0.0251
Echinococcus granulosus	lamin dm0	0.0029	0.019	0.019
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0195	0.5218	0.5218
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0043	0.0613	0.101
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0173	0.455	0.5
Echinococcus multilocularis	GA binding protein alpha chain	0.0073	0.1531	0.1531
Echinococcus multilocularis	lysine specific demethylase 5A	0.006	0.1112	0.1112
Brugia malayi	jmjC domain containing protein	0.006	0.1112	0.1831
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0071	0.1162
Echinococcus granulosus	lamin	0.0029	0.019	0.019
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1086	0.1086
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0043	0.0613	1
Leishmania major	importin beta-1 subunit, putative	0.0025	0.0071	0.0213
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0043	0.0613	0.1348
Trypanosoma cruzi	3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative	0.0133	0.3338	1
Onchocerca volvulus		0.0133	0.3338	0.8878
Trypanosoma brucei	glucosidase, putative	0.0043	0.0613	0.1837
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1086	0.1086
Toxoplasma gondii	HEAT repeat-containing protein	0.0031	0.0251	0.0552
Plasmodium vivax	importin-beta 2, putative	0.0031	0.0251	0.0552
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0173	0.455	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0709	0.0709
Leishmania major	alpha glucosidase II subunit, putative	0.0043	0.0613	0.1837
Schistosoma mansoni	lamin	0.0029	0.019	0.019
Brugia malayi	hypothetical protein	0.0146	0.3736	0.6151
Brugia malayi	jmjC domain containing protein	0.006	0.1112	0.1831
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1086	0.1086
Schistosoma mansoni	intermediate filament proteins	0.0029	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0173	0.0183
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.019	0.0312
Schistosoma mansoni	jumonji/arid domain-containing protein	0.006	0.1112	0.1112
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.006	0.1109	0.2437
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1207	0.1277
Brugia malayi	Ets-domain containing protein	0.0073	0.1531	0.2521
Echinococcus granulosus	intermediate filament protein	0.0029	0.019	0.019
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.019	0.0201
Echinococcus granulosus	snurportin 1	0.0334	0.9455	0.9455
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0025	0.0071	0.0213
Echinococcus granulosus	GA binding protein alpha chain	0.0073	0.1531	0.1531
Echinococcus multilocularis	geminin	0.0352	1	1
Trypanosoma brucei	Emopamil binding protein, putative	0.0133	0.3338	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.1112	0.1176
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0023	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0173	0.455	0.4812
Trypanosoma cruzi	Emopamil binding protein, putative	0.0133	0.3338	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0173	0.455	0.455
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.006	0.1109	0.2437
Loa Loa (eye worm)	transcription factor SMAD2	0.013	0.3239	0.3426
Schistosoma mansoni	jumonji/arid domain-containing protein	0.006	0.1112	0.1112
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0173	0.455	0.455
Brugia malayi	MH2 domain containing protein	0.013	0.3239	0.5332
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0173	0.455	1
Trichomonas vaginalis	importin beta-1, putative	0.0025	0.0071	0.1162
Loa Loa (eye worm)	fli-1 protein	0.0223	0.6074	0.6424
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0173	0.455	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0173	0.455	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0613	0.1837
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0173	0.455	1
Echinococcus granulosus	peptidase Clp S14 family	0.0113	0.2741	0.2741
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1086	0.3255
Loa Loa (eye worm)	hypothetical protein	0.0029	0.019	0.0201
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.0251	0.0752
Echinococcus multilocularis	musashi	0.0029	0.019	0.019
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0113	0.2741	0.4744
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0173	0.455	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0613	1
Echinococcus multilocularis	lamin dm0	0.0029	0.019	0.019
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.0251	0.0752
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0613	0.1837
Brugia malayi	Fli-1 protein	0.0223	0.6074	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0173	0.455	1
Schistosoma mansoni	ets-related	0.0223	0.6074	0.6074
Schistosoma mansoni	hypothetical protein	0.0352	1	1
Echinococcus granulosus	lysine specific demethylase 5A	0.006	0.1112	0.1112
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0334	0.9455	1
Plasmodium falciparum	importin beta, putative	0.0031	0.0251	0.0552
Brugia malayi	Ets-domain containing protein	0.0073	0.1531	0.2521
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0173	0.455	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0709	0.0709
Schistosoma mansoni	hypothetical protein	0.0352	1	1
Onchocerca volvulus		0.0146	0.3736	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0709	0.0709
Brugia malayi	Probable ClpP-like protease	0.0173	0.455	0.7491
Leishmania major	hypothetical protein, conserved	0.0133	0.3338	1
Schistosoma mansoni	hypothetical protein	0.0334	0.9455	0.9455
Loa Loa (eye worm)	MH2 domain-containing protein	0.013	0.3239	0.3426
Loa Loa (eye worm)	hypothetical protein	0.0146	0.3736	0.3951
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0709	0.0709
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0043	0.0613	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.006	0.1112	0.1112

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	> 100 uM	Cytotoxicity of the compound was evaluated in vitro on CEM-SS cells	ChEMBL.	11405656
CC50 (functional)	> 100 uM	Cytotoxicity of the compound was evaluated in vitro on MT-4 cells	ChEMBL.	11405656
IC50 (functional)	= 50 uM	Anti-HIV-1 activity evaluated in vitro on CEM-SS cells	ChEMBL.	11405656
IC50 (functional)	> 100 uM	Anti-HIV-1 activity evaluated in vitro on MT-4 cells	ChEMBL.	11405656

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: CHEMBL1159424

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1131599