TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 528.725 | Formula: C26H46N3O6S
H donors: 4 H acceptors: 4 LogP: 3.18 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@H](NC(=O)OCC[S+](CC1(C)COC1)[O-])/C=C/CC(=O)NC1CC(C)(C)N(C(C1)(C)C)[O])C
InChi: 1S/C26H46N3O6S/c1-19(2)13-20(28-23(31)35-11-12-36(33)18-26(7)16-34-17-26)9-8-10-22(30)27-21-14-24(3,4)29(32)25(5,6)15-21/h8-9,19-21H,10-18H2,1-7H3,(H,27,30)(H,28,31)/b9-8+/t20-,36?/m1/s1
InChiKey: ZNSBDNHRPBBGEX-NVJUPMPUSA-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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0432	0.0213
Brugia malayi	Carboxylesterase family protein	0.0347	0.4905	0.6234
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0103	0.1281	0.1081
Schistosoma mansoni	hypothetical protein	0.0068	0.0761	0.0549
Echinococcus multilocularis	neuroligin	0.0059	0.063	0.0416
Echinococcus granulosus	geminin	0.0168	0.2247	0.2069
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0547	0.7868	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0059	0.063	0.0416
Toxoplasma gondii	melibiase subfamily protein	0.0103	0.1281	0.1486
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0298	0.0215
Schistosoma mansoni	microtubule-associated protein tau	0.0691	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.0347	0.4905	0.4788
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.2179	0.1999
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0103	0.1281	0.1081
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0761	0.0967
Brugia malayi	Carboxylesterase family protein	0.0059	0.063	0.0801
Trichomonas vaginalis	spcc417.12 protein, putative	0.0059	0.063	0.6975
Echinococcus multilocularis	acetylcholinesterase	0.0347	0.4905	0.4788
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0347	0.4905	0.4788
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.063	0.0416
Schistosoma mansoni	gliotactin	0.0059	0.063	0.0416
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0432	0.0213
Echinococcus multilocularis	para nitrobenzyl esterase	0.0059	0.063	0.0416
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0068	0.0775	0.0563
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0547	0.7868	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.063	0.0645
Loa Loa (eye worm)	hypothetical protein	0.0347	0.4905	0.617
Echinococcus granulosus	carboxylesterase 5A	0.0347	0.4905	0.4788
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0547	0.7868	0.782
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0298	0.0075
Toxoplasma gondii	fructose-bisphospatase II	0.0547	0.7868	1
Echinococcus granulosus	acetylcholinesterase	0.0347	0.4905	0.4788
Brugia malayi	Carboxylesterase family protein	0.0347	0.4905	0.6234
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0224	0.0285
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0103	0.1281	0.1081
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0224	0.012
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0775	0.0832
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0103	0.1281	0.1081
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0163	0.2179	0.2769
Loa Loa (eye worm)	carboxylesterase	0.0059	0.063	0.0645
Schistosoma mansoni	alpha-glucosidase	0.014	0.1842	0.1655
Loa Loa (eye worm)	acetylcholinesterase 1	0.0347	0.4905	0.617
Trypanosoma brucei	glucosidase, putative	0.0036	0.0298	0.0215
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0298	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0059	0.063	0.0645
Onchocerca volvulus		0.015	0.1978	0.7574
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0068	0.0775	1
Brugia malayi	Melibiase family protein	0.0068	0.0775	0.0985
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0068	0.0775	0.0563
Echinococcus granulosus	BC026374 protein S09 family	0.0059	0.063	0.0416
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0432	0.0213
Loa Loa (eye worm)	hypothetical protein	0.0059	0.063	0.0645
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0298	0.0215
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0204	0.2776	0.3419
Loa Loa (eye worm)	hypothetical protein	0.0347	0.4905	0.617
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0547	0.7868	0.782
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0432	0.0549
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.1224	0.1556
Echinococcus multilocularis	acetylcholinesterase	0.0347	0.4905	0.4788
Brugia malayi	hypothetical protein	0.015	0.1978	0.2514
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0059	0.063	0.0416
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0103	0.1281	0.1081
Loa Loa (eye worm)	hypothetical protein	0.0059	0.063	0.0645
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0204	0.2776	0.3419
Brugia malayi	fructose-1,6-bisphosphatase	0.0547	0.7868	1
Schistosoma mansoni	hypothetical protein	0.0168	0.2247	0.2069
Loa Loa (eye worm)	hypothetical protein	0.0179	0.241	0.2945
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0547	0.7868	0.782
Onchocerca volvulus		0.0094	0.1159	0.2973
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0298	0.5
Echinococcus granulosus	neuroligin	0.0059	0.063	0.0416
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0131	0.5
Schistosoma mansoni	alpha-glucosidase	0.014	0.1842	0.1655
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.0204	0.2776	0.3419
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.2179	0.1999
Brugia malayi	hypothetical protein	0.0025	0.0131	0.0167
Loa Loa (eye worm)	carboxylesterase	0.0059	0.063	0.0645
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0131	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0298	0.5
Schistosoma mansoni	hypothetical protein	0.0168	0.2247	0.2069
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0761	0.0814
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0131	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0298	0.0215
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0103	0.1281	0.1081
Loa Loa (eye worm)	hypothetical protein	0.0059	0.063	0.0645
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0059	0.063	0.0416
Brugia malayi	Carboxylesterase family protein	0.0059	0.063	0.0801
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0059	0.063	0.0416
Loa Loa (eye worm)	carboxylesterase	0.0347	0.4905	0.617
Loa Loa (eye worm)	hypothetical protein	0.0059	0.063	0.0645
Schistosoma mansoni	BC026374 protein (S09 family)	0.0059	0.063	0.0416
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0432	0.0213
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1224	0.1412
Brugia malayi	Carboxylesterase family protein	0.0059	0.063	0.0801
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.1224	0.1412
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0432	0.0213
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0179	0.241	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0059	0.063	0.0416
Echinococcus granulosus	acetylcholinesterase	0.0347	0.4905	0.4788
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0059	0.063	0.5
Echinococcus granulosus	lysosomal alpha glucosidase	0.0163	0.2179	0.1999
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.0298	0.0378
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.1224	0.1556
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.063	0.0416
Leishmania major		0.0547	0.7868	1
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0224	0.0285
Loa Loa (eye worm)	hypothetical protein	0.015	0.1978	0.2387
Loa Loa (eye worm)	hypothetical protein	0.0059	0.063	0.0645
Mycobacterium ulcerans	carboxylesterase, LipT	0.0059	0.063	0.5
Toxoplasma gondii	fructose-bisphospatase I	0.0204	0.2776	0.3419
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0059	0.063	0.5
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0547	0.7868	1
Brugia malayi	hypothetical protein	0.0059	0.063	0.0801
Schistosoma mansoni	alpha glucosidase	0.0036	0.0298	0.0075
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0059	0.063	0.6975
Brugia malayi	N-terminal motif family protein	0.0179	0.241	0.3062
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0224	0.012
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0103	0.1281	0.1081
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0432	0.0389
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0.0298	0.0215
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0547	0.7868	1
Echinococcus multilocularis	microtubule associated protein 2	0.0691	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.063	0.0416
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0204	0.2776	0.3419
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0163	0.2179	0.2646
Schistosoma mansoni	acetylcholinesterase	0.0059	0.063	0.0416
Echinococcus multilocularis	geminin	0.0168	0.2247	0.2069
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0432	0.0213
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0059	0.063	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0432	0.0213
Brugia malayi	Carboxylesterase family protein	0.0059	0.063	0.0801
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.0298	0.0215

Activities

Activity type	Activity value	Assay description	Source	Reference
Stabilty (ADMET)	= 16 %	Metabolic stability in mouse liver microsomes assessed as compound remaining after 1 hr	ChEMBL.	25147611

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: CHEMBL3326505

Bibliographic References

No literature references available for this target.

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Detailed information for compound 926704