TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 362.438 | Formula: C16H26O7S
H donors: 0 H acceptors: 2 LogP: 1.92 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1CC[C@H]2[C@@]34[C@H]1CC[C@@](OO3)(O[C@H]4OC[C@H]2COS(=O)(=O)C)C
InChi: 1S/C16H26O7S/c1-10-4-5-13-11(9-20-24(3,17)18)8-19-14-16(13)12(10)6-7-15(2,21-14)22-23-16/h10-14H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15-,16-/m1/s1
InChiKey: QJZIBUTWEOHPIJ-SIGMRYCASA-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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0661	0.922
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0033	0.0417	1
Echinococcus granulosus	Immunoglobulin	0.0015	0.0097	0.0001
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0425	0.5371
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0141	0.071
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0252	0.037
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0033	0.0432	0.5484
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0033	0.0417	1
Toxoplasma gondii	chorismate synthase, putative	0.0179	0.3155	1
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0033	0.0432	0.5301
Mycobacterium ulcerans	chorismate synthase	0.0179	0.3155	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0709	0.9666
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0252	0.0967
Echinococcus multilocularis	Immunoglobulin	0.0015	0.0097	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0097	0.0021
Brugia malayi	Fibronectin type III domain containing protein	0.0015	0.0097	0.0021
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0731	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0709	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0252	0.2549
Toxoplasma gondii	peptidylprolyl isomerase	0.0033	0.0417	0.1323
Echinococcus granulosus	neuroglian	0.0015	0.0097	0.0001
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0661	0.8913
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0097	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0097	0.0021
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0252	0.037
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0017	0.0123	0.0429
Echinococcus granulosus	tumor protein p63	0.0337	0.6092	0.6054
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0015	0.0097	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0097	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0141	0.071
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0252	0.6035
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0033	0.0417	1
Echinococcus multilocularis	Immunoglobulin	0.0015	0.0097	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0252	0.2464
Echinococcus granulosus	expressed protein	0.0033	0.0432	0.034
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0661	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0141	0.071
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0033	0.0417	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0709	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0017	0.0123	0.0444
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0252	0.2464
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0097	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0141	0.071
Chlamydia trachomatis	chorismate synthase	0.0179	0.3155	1
Mycobacterium leprae	Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase).	0.0088	0.146	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0252	0.2549
Plasmodium falciparum	chorismate synthase	0.0179	0.3155	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0661	0.8913
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0015	0.0097	0.0021
Echinococcus multilocularis	tumor protein p63	0.0337	0.6092	1
Echinococcus multilocularis	neuroglian	0.0015	0.0097	0.0002
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0097	0.0001
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0252	0.037
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0015	0.0097	0.0021
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0252	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0141	0.071
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0252	0.037
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0252	0.037
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0661	0.0572
Schistosoma mansoni	hypothetical protein	0.0033	0.0425	0.5192
Plasmodium vivax	chorismate synthase	0.0179	0.3155	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0252	0.037
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0252	0.037
Echinococcus granulosus	twitchin	0.0015	0.0097	0.0001
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0141	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0709	0.9666
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0432	1
Echinococcus granulosus	roundabout 2	0.0015	0.0097	0.0001
Schistosoma mansoni	nephrin	0.0015	0.0097	0.0021
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0252	0.037
Trichomonas vaginalis	rotamase, putative	0.0033	0.0432	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0661	0.0944
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0015	0.0097	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0097	0.0021
Schistosoma mansoni	rotamase	0.0033	0.0432	0.5301
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0033	0.0417	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0097	0.0021
Brugia malayi	hypothetical protein	0.0015	0.0097	0.0021
Echinococcus multilocularis	roundabout 2	0.0015	0.0097	0.0002
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0661	0.8913
Schistosoma mansoni	cell adhesion molecule	0.0015	0.0097	0.0021
Onchocerca volvulus		0.0049	0.0731	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0252	0.2549
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0252	0.6035
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0731	1
Echinococcus granulosus	defective proboscis extension response	0.0015	0.0097	0.0001
Wolbachia endosymbiont of Brugia malayi	parvulin-like peptidyl-prolyl isomerase, PPID	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0097	0.0021
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0661	0.0944
Echinococcus multilocularis	expressed protein	0.0033	0.0432	0.0561
Mycobacterium tuberculosis	Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase)	0.0088	0.146	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0252	0.2464
Schistosoma mansoni	vesicular amine transporter	0.0015	0.0097	0.0021
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0661	0.8913
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0425	0.5192
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0097	0.0021
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0252	0.6035

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 60 ng ml-1	In vitro antimalarial activity against chloroquine-resistant K1 clone of Plasmodium falciparum	ChEMBL.	15050646
IC50 (functional)	= 90 ng ml-1	In vitro antimalarial activity against chloroquine-sensitive 3D7 clone of Plasmodium falciparum	ChEMBL.	15050646

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: 395410

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 311397