TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 310.452 | Formula: C17H26O3S
H donors: 1 H acceptors: 2 LogP: 4.65 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CSCCCCCCOc1cc(O)c(cc1CC)C(=O)C
InChi: 1S/C17H26O3S/c1-4-14-11-15(13(2)18)16(19)12-17(14)20-9-7-5-6-8-10-21-3/h11-12,19H,4-10H2,1-3H3
InChiKey: IBMFPNZJCXNDCU-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
Echinococcus multilocularis	geminin	0.0186	0.5756	1
Echinococcus granulosus	geminin	0.0186	0.5756	1
Trichomonas vaginalis	protein ssnA, putative	0.0142	0.4241	0.4241
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.1597	0.2774
Giardia lamblia	Fructose-bisphosphate aldolase	0.0307	1	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1597	0.2774
Brugia malayi	RNA binding protein	0.0067	0.1597	1
Trypanosoma brucei	guanine deaminase, putative	0.0142	0.4241	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	1	1
Mycobacterium ulcerans	hydroxydechloroatrazine ethylaminohydrolase	0.0142	0.4241	0.9398
Wolbachia endosymbiont of Brugia malayi	dihydroorotase, PyrC	0.0021	0	0.5
Entamoeba histolytica	guanine deaminase, putative	0.0142	0.4241	0.4241
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1597	0.2774
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0307	1	1
Trichomonas vaginalis	guanine deaminase, putative	0.0142	0.4241	0.4241
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1597	0.2774
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	1	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.015	0.4512	1
Loa Loa (eye worm)	RNA binding protein	0.0067	0.1597	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	1	1
Echinococcus granulosus	tar DNA binding protein	0.0067	0.1597	0.2774
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	1	1
Schistosoma mansoni	hypothetical protein	0.0186	0.5756	1
Trypanosoma cruzi	guanine deaminase, putative	0.0142	0.4241	1
Trypanosoma brucei	guanine deaminase, putative	0.0142	0.4241	1
Brugia malayi	TAR-binding protein	0.0067	0.1597	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1597	0.2774
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.1597	1
Plasmodium vivax	dihydroorotase, putative	0.0021	0	0.5
Treponema pallidum	fructose-bisphosphate aldolase	0.0307	1	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.1597	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.1597	0.2774
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	1	1
Leishmania major	guanine deaminase, putative	0.0142	0.4241	1
Schistosoma mansoni	hypothetical protein	0.0186	0.5756	1
Trypanosoma cruzi	guanine deaminase, putative	0.0142	0.4241	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.1597	1
Trichomonas vaginalis	protein ssnA, putative	0.0142	0.4241	0.4241
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	1	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.015	0.4512	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.015	0.4512	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 14 %	Inhibition of [3H]-LTB4 binding to leukotriene B4 receptor from human peripheral neutrophils (PMN), at a concentration of 1 microM	ChEMBL.	1316967
Inhibition (binding)	= 14 %	Inhibition of [3H]-LTB4 binding to leukotriene B4 receptor from human peripheral neutrophils (PMN), at a concentration of 1 microM	ChEMBL.	1316967
Inhibition (binding)	= 71 %	Inhibition of binding of [3H]-LTB4 to the leukotriene B4 receptor of human peripheral neutrophils(PMN) at a concentration of 10 uM.	ChEMBL.	1316967
Inhibition (binding)	= 71 %	Inhibition of binding of [3H]-LTB4 to the leukotriene B4 receptor of human peripheral neutrophils(PMN) at a concentration of 10 uM.	ChEMBL.	1316967

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: CHEMBL52188

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 78585