TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 527.633 | Formula: C20H41N5O9S
H donors: 10 H acceptors: 5 LogP: -6.05 Rotable bonds: 8
Rule of 5 violations (Lipinski): 3
SMILES: CCSCC1OC(OC2C(N)CC(C(C2O)OC2OC(CN)C(C(C2N)O)O)N)C(C(C1O)N)O
InChi: 1S/C20H41N5O9S/c1-2-35-5-9-12(26)10(24)15(29)20(32-9)34-18-7(23)3-6(22)17(16(18)30)33-19-11(25)14(28)13(27)8(4-21)31-19/h6-20,26-30H,2-5,21-25H2,1H3
InChiKey: LTFDOOCCMATHLY-UHFFFAOYSA-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)	fructose-bisphosphate aldolase 2	0.0618	0.3531	0.4989
Trichomonas vaginalis	mannosyltransferase 1, putative	0.0139	0.068	1
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0618	0.3531	0.8169
Brugia malayi	Ryanodine Receptor TM 4-6 family protein	0.0885	0.5121	0.5114
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0352	0.0498
Loa Loa (eye worm)	fructose-bisphosphate aldolase 1	0.0618	0.3531	0.4989
Mycobacterium ulcerans	glucose-6-phosphate isomerase	0.0044	0.0116	0.5
Echinococcus multilocularis	ryanodine receptor 44f	0.0633	0.3621	1
Trypanosoma brucei	fructose-bisphosphate aldolase, glycosomal, putative	0.0618	0.3531	0.8169
Loa Loa (eye worm)	hypothetical protein	0.1214	0.7078	1
Onchocerca volvulus		0.0139	0.068	1
Brugia malayi	fructose-bisphosphate aldolase 2	0.0618	0.3531	0.3521
Leishmania major	trypanothione reductase	0.0064	0.0237	0.0386
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1256	0.1774
Plasmodium vivax	thioredoxin reductase, putative	0.0064	0.0237	0.0386
Schistosoma mansoni	ryanodine receptor related	0.0885	0.5121	0.597
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0352	0.0498
Brugia malayi	MIR domain containing protein	0.0139	0.068	0.0666
Echinococcus granulosus	stromal cell derived factor 2	0.0139	0.068	0.161
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0116	0.0163
Plasmodium falciparum	glutathione reductase	0.0064	0.0237	0.0386
Loa Loa (eye worm)	Plcb4 protein	0.0098	0.0439	0.0621
Loa Loa (eye worm)	ryanodine receptor	0.0239	0.1277	0.1804
Brugia malayi	Variant SH3 domain containing protein	0.0047	0.0137	0.0122
Brugia malayi	fructose-bisphosphate aldolase 1	0.0618	0.3531	0.3521
Brugia malayi	Phosphatidylinositol-specific phospholipase C, X domain containing protein	0.0045	0.012	0.0106
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0618	0.3531	1
Plasmodium vivax	glutathione reductase, putative	0.0064	0.0237	0.0386
Brugia malayi	phospholipase C homolog	0.0074	0.0294	0.028
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0618	0.3531	1
Loa Loa (eye worm)	hypothetical protein	0.0633	0.3621	0.5116
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0382	0.2126	0.2398
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0618	0.3531	0.8169
Loa Loa (eye worm)	hypothetical protein	0.1072	0.6234	0.8808
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0618	0.3531	0.9743
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0618	0.3531	0.9743
Plasmodium vivax	glucose-6-phosphate isomerase, putative	0.0044	0.0116	0.003
Schistosoma mansoni	phospholipase C-like protein 2 plc-L2	0.0074	0.0294	0.0213
Plasmodium falciparum	fructose-bisphosphate aldolase	0.0618	0.3531	1
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0618	0.3531	0.9743
Onchocerca volvulus		0.0135	0.0656	0.8948
Echinococcus multilocularis	stromal cell derived factor 2	0.0139	0.068	0.161
Loa Loa (eye worm)	thioredoxin reductase	0.0064	0.0237	0.0335
Loa Loa (eye worm)	glutathione reductase	0.0064	0.0237	0.0335
Echinococcus granulosus	1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4	0.0101	0.0454	0.0967
Leishmania major	fructose-1,6-bisphosphate aldolase	0.0618	0.3531	1
Loa Loa (eye worm)	hypothetical protein	0.0382	0.2126	0.3004
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0064	0.0237	0.0347
Plasmodium vivax	fructose 1,6-bisphosphate aldolase, putative	0.0618	0.3531	1
Loa Loa (eye worm)	phosphoglucose isomerase	0.0044	0.0116	0.0163
Echinococcus granulosus	biogenic amine 5HT receptor	0.0382	0.2126	0.5736
Echinococcus granulosus	fructose bisphosphate aldolase class I	0.0618	0.3531	0.9743
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0618	0.3531	0.4073
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0656	0.0927
Leishmania major	hypothetical protein, conserved	0.0507	0.2874	0.8083
Loa Loa (eye worm)	MIR domain-containing protein	0.0139	0.068	0.0961
Plasmodium falciparum	thioredoxin reductase	0.0064	0.0237	0.0386
Plasmodium falciparum	glucose-6-phosphate isomerase	0.0044	0.0116	0.003
Echinococcus granulosus	cytohesin 1	0.0093	0.0405	0.0827
Loa Loa (eye worm)	cytohesin 3	0.0093	0.0405	0.0573
Loa Loa (eye worm)	hypothetical protein	0.1197	0.6981	0.9863
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.0746	0.4296	1
Brugia malayi	Cytohesin 3	0.0093	0.0405	0.0391
Leishmania major	inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative	0.0084	0.0352	0.0721
Trypanosoma cruzi	inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative	0.0084	0.0352	0.0566
Brugia malayi	Thioredoxin reductase	0.0064	0.0237	0.0223
Trypanosoma cruzi	phosphoinositide-specific phospholipase C, putative	0.0045	0.012	0.0011
Toxoplasma gondii	thioredoxin reductase	0.0064	0.0237	0.0357
Echinococcus multilocularis	serotonin receptor	0.0382	0.2126	0.5736
Echinococcus multilocularis	cytohesin 1	0.0093	0.0405	0.0827
Schistosoma mansoni	guanyl-nucleotide exchange factor	0.0093	0.0405	0.0346
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0047	0.0137	0.0194
Toxoplasma gondii	phosphoinositide phospholipase PIPLC	0.0045	0.012	0.0014
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0618	0.3531	0.9743
Brugia malayi	1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4	0.0098	0.0439	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0382	0.2126	0.3004
Leishmania major	glucose-6-phosphate isomerase	0.0044	0.0116	0.003
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.1072	0.6234	0.7298
Echinococcus multilocularis	serotonin receptor	0.0382	0.2126	0.5736
Echinococcus granulosus	ryanodine receptor 44f	0.0633	0.3621	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0064	0.0237	1
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0618	0.3531	0.9743
Mycobacterium leprae	Probable glucose-6-phosphate isomerase Pgi (phosphoglucose isomerase) (phosphohexose isomerase) (PHI)	0.0044	0.0116	0.5
Trypanosoma brucei	inositol 1,4,5-trisphosphate receptor	0.0746	0.4296	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0064	0.0237	0.0291
Echinococcus multilocularis	fructose bisphosphate aldolase class I	0.0618	0.3531	0.9743
Schistosoma mansoni	phospholipase C-like protein 2 plc-L2	0.0162	0.0816	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0105	0.0149
Schistosoma mansoni	phospholipase C beta	0.0098	0.0439	0.0386
Trypanosoma brucei	inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative	0.0087	0.0375	0.0622
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0454	0.0642
Treponema pallidum	glucose-6-phosphate isomerase	0.0044	0.0116	0.5
Leishmania major	phospholipase c-like protein	0.0045	0.012	0.0044
Echinococcus granulosus	ryanodine receptor 44f	0.0491	0.2777	0.7593
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0618	0.3531	0.9743
Toxoplasma gondii	fructose-bisphosphate aldolase, putative	0.0618	0.3531	1
Trypanosoma brucei	phosphoinositide-specific phospholipase C	0.0045	0.012	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0352	0.0498
Brugia malayi	glucose phosphate isomerase a	0.0044	0.0116	0.0101
Echinococcus multilocularis	1 phosphatidylinositol 4,5 bisphosphate	0.0101	0.0454	0.0967
Trypanosoma brucei	trypanothione reductase	0.0064	0.0237	0.0291
Giardia lamblia	Glucose-6-phosphate isomerase	0.0044	0.0116	0.5
Schistosoma mansoni	ryanodine receptor 1 skeletal muscle	0.0239	0.1277	0.1385
Echinococcus multilocularis	ryanodine receptor 44f	0.0491	0.2777	0.7593
Trypanosoma cruzi	inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative	0.0084	0.0352	0.0566
Echinococcus granulosus	thioredoxin glutathione reductase	0.0064	0.0237	0.0347
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0618	0.3531	0.8169
Chlamydia trachomatis	glucose-6-phosphate isomerase	0.0044	0.0116	0.5
Brugia malayi	Phosphatidylinositol-specific phospholipase C, X domain containing protein	0.0042	0.0105	0.0091
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.1453	0.85	1
Loa Loa (eye worm)	phosphatidylinositol-specific phospholipase C	0.0045	0.012	0.017
Brugia malayi	glutathione reductase	0.0064	0.0237	0.0223
Entamoeba histolytica	MIR domain protein	0.0139	0.068	1
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0618	0.3531	0.4073
Schistosoma mansoni	stromal cell-derived factor 2 precursor-like protein	0.0139	0.068	0.0673
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0618	0.3531	0.8169

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 78 uM	In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine	ChEMBL.	2016725
IC50 (binding)	= 78 uM	In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine	ChEMBL.	2016725

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

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 48618