TDR Targets

Basic information

Technical information

TDR Targets ID: 1121594
Name: (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5- dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabi cyclo[12.4.0]octadeca-1(14),6,12,15,17-pentae ne-2,8-dione
MW: 482.544 | Formula: C23H30O9S
H donors: 3 H acceptors: 7 LogP: 2.63 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c(C(=O)O[C@H]1C)c(O)cc(c2)OCCCS(=O)(=O)C
InChi: 1S/C23H30O9S/c1-14-8-9-19(25)22(27)18(24)7-4-6-16-12-17(31-10-5-11-33(3,29)30)13-20(26)21(16)23(28)32-15(14)2/h4,6,8-9,12-15,18,22,24,26-27H,5,7,10-11H2,1-3H3/b6-4+,9-8-/t14-,15+,18+,22+/m1/s1
InChiKey: YGQOXYJXDGBMNY-NDWAJIIBSA-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

(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(3-mesylpropoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-quinone

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	tar DNA-binding protein	0.0445	0.3171	0.3108
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0047	0.0204	0.0113
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0151	0.0979	0.0895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0064	0.0218
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.012	0.0001
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0347	0.2445	0.762
Toxoplasma gondii	hypothetical protein	0.0048	0.0214	0.1153
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0133	0.0957
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.011	0.0674	0.0562
Leishmania major	hypothetical protein, conserved	0.0151	0.0979	0.4453
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0124	0.0781	0.067
Schistosoma mansoni	hypothetical protein	0.0237	0.1626	0.1548
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0952	0.2728
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0047	0.0204	0.0275
Brugia malayi	Bromodomain containing protein	0.0156	0.1018	0.2943
Loa Loa (eye worm)	phosphatidylinositol 3	0.0047	0.0204	0.0278
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0044	0.0003
Schistosoma mansoni	bromodomain containing protein	0.0132	0.0837	0.0751
Brugia malayi	latrophilin 2 splice variant baaae	0.0237	0.1626	0.4933
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0151	0.0979	0.0895
Loa Loa (eye worm)	beta-lactamase	0.0151	0.0979	0.2817
Brugia malayi	RNA recognition motif domain containing protein	0.0445	0.3171	1
Echinococcus granulosus	zinc finger protein	0.0041	0.0159	0.004
Loa Loa (eye worm)	latrophilin receptor protein 2	0.011	0.0674	0.1819
Trypanosoma brucei	ISWI complex protein	0.0032	0.0092	0.0442
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.011	0.0674	0.0562
Loa Loa (eye worm)	RNA binding protein	0.0445	0.3171	1
Loa Loa (eye worm)	bromodomain containing protein	0.0037	0.0129	0.0031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0044	0.0003
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0047	0.0204	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0979	0.2817
Trichomonas vaginalis	esterase, putative	0.0151	0.0979	1
Schistosoma mansoni	hypothetical protein	0.011	0.0674	0.0588
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0037	0.0133	0.0639
Schistosoma mansoni	hypothetical protein	0.011	0.0674	0.0588
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0047	0.0205	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0979	0.2817
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0153	0.1175
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0047	0.0204	0.0086
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0237	0.0726
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0299	0.2084	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0151	0.0979	0.2815
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0075	0.0412	0.0296
Brugia malayi	beta-lactamase family protein	0.0151	0.0979	0.2815
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0979	0.2817
Schistosoma mansoni	hypothetical protein	0.0043	0.0175	0.0084
Brugia malayi	Latrophilin receptor protein 2	0.011	0.0674	0.1816
Trichomonas vaginalis	D-aminoacylase, putative	0.0151	0.0979	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0037	0.0133	0.0205
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.011	0.0674	0.1816
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0157	0.1029	0.0082
Echinococcus granulosus	fetal alzheimer antigen falz	0.0047	0.0205	0.0086
Loa Loa (eye worm)	PHD-finger family protein	0.0043	0.0175	0.0182
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0141	0.091	0.4105
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0115	0.0764
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.011	0.0674	0.0562
Echinococcus multilocularis	tar DNA binding protein	0.0445	0.3171	0.3089
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0047	0.0204	0.0563
Onchocerca volvulus		0.0151	0.0979	0.5
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0035	0.0119	0.0027
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0133	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0979	0.2817
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.0811	0.2265
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.0811	0.2265
Echinococcus granulosus	beta LACTamase domain containing family member	0.0151	0.0979	0.087
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0299	0.2084	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0168	0.0382
Loa Loa (eye worm)	TAR-binding protein	0.0445	0.3171	1
Brugia malayi	MH2 domain containing protein	0.0128	0.0811	0.2263
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.0786	0.0674
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0089	0.0492
Echinococcus granulosus	tar DNA binding protein	0.0445	0.3171	0.3089
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0115	0.0764
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0115	0.0764
Trichomonas vaginalis	penicillin-binding protein, putative	0.0151	0.0979	1
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.086	0.0775
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0064	0.0218
Trichomonas vaginalis	D-aminoacylase, putative	0.0151	0.0979	1
Brugia malayi	PHD-finger family protein	0.0052	0.0241	0.0396
Echinococcus multilocularis	zinc finger protein	0.0041	0.0159	0.004
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0044	0.0003
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0151	0.0979	0.087
Schistosoma mansoni	tar DNA-binding protein	0.0445	0.3171	0.3108
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0119	0.0027
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0119	0.0027
Toxoplasma gondii	ABC1 family protein	0.0151	0.0979	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0141	0.091	0.4366
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0047	0.0204	0.0563
Schistosoma mansoni	tar DNA-binding protein	0.0445	0.3171	0.3108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0115	0.0764
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0979	0.2817
Mycobacterium ulcerans	hypothetical protein	0.0157	0.1029	1
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1626	0.4935
Brugia malayi	beta-lactamase family protein	0.0151	0.0979	0.2815
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0022	0.002	0.0097
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0035	0.0119	0.0027
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0047	0.0204	0.0563
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.012	0.0028
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0133	0.0957
Leishmania major	mitochondrial DNA polymerase beta	0.0299	0.2084	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0062	0.0196
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0075	0.0412	0.0296
Trypanosoma cruzi	hypothetical protein, conserved	0.0151	0.0979	0.4453
Schistosoma mansoni	microtubule-associated protein tau	0.136	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.011	0.0674	0.0562
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0047	0.0204	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0299	0.2084	1
Echinococcus granulosus	GPCR family 2	0.011	0.0674	0.0562
Schistosoma mansoni	hypothetical protein	0.0036	0.012	0.0028
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0133	0.0957
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0168	0.0382
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0516	0.1301
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0963	0.7038	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0204	0.1721
Mycobacterium leprae	Probable lipase LipE	0.0151	0.0979	0.5
Giardia lamblia	GTOR	0.0047	0.0204	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.045	0.1084
Echinococcus multilocularis	microtubule associated protein 2	0.136	1	1
Brugia malayi	beta-lactamase	0.0151	0.0979	0.2815
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.012	0.0001
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0168	0.0382
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0347	0.2445	0.762
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0204	0.1721
Schistosoma mansoni	tar DNA-binding protein	0.0445	0.3171	0.3108
Brugia malayi	RNA binding protein	0.0445	0.3171	1
Echinococcus multilocularis	GPCR, family 2	0.011	0.0674	0.0562
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0979	0.2817
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0062	0.0196
Trypanosoma cruzi	hypothetical protein, conserved	0.0151	0.0979	0.4453
Schistosoma mansoni	hypothetical protein	0.011	0.0674	0.0588
Schistosoma mansoni	zinc finger protein	0.0041	0.0159	0.0067
Schistosoma mansoni	tar DNA-binding protein	0.0445	0.3171	0.3108
Schistosoma mansoni	hypothetical protein	0.011	0.0674	0.0588
Mycobacterium leprae	conserved hypothetical protein	0.0151	0.0979	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0151	0.0979	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0047	0.0204	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0047	0.0204	0.0563
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0445	0.3171	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0204	0.1721
Brugia malayi	Bromodomain containing protein	0.008	0.0449	0.1077
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0115	0.0764
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0151	0.0979	0.2817
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0115	0.0764
Onchocerca volvulus		0.0151	0.0979	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0151	0.0979	0.4698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0133	0.0957
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0044	0.0003
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0124	0.0781	0.067
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.0786	0.0674
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0047	0.0204	0.098
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0047	0.0204	0.098
Loa Loa (eye worm)	hypothetical protein	0.011	0.0674	0.1819
Plasmodium vivax	hypothetical protein, conserved	0.0151	0.0979	0.5
Schistosoma mansoni	hypothetical protein	0.0125	0.0786	0.07
Loa Loa (eye worm)	hypothetical protein	0.0347	0.2445	0.762
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0064	0.0218
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0115	0.0764
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0037	0.0133	0.0205
Brugia malayi	TAR-binding protein	0.0445	0.3171	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0135	0.086	0.075
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0347	0.2445	0.762
Onchocerca volvulus		0.0151	0.0979	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0487	0.1204
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0047	0.0205	0.0086
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.086	0.0775
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0141	0.091	0.4105
Trichomonas vaginalis	D-aminoacylase, putative	0.0151	0.0979	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0168	0.0808
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0082	0.0411

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 9.8 mg kg-1	Antiinflammatory activity in iv dosed mouse assessed as inhibition of LPS-stimulated TNFalpha production	ChEMBL.	20427182
IC50 (functional)	= 32 nM	Inhibition of PALP-fussed TNFalpha production in human U937 cells	ChEMBL.	20427182
IC50 (functional)	> 10000 nM	Inhibition of PALP-fussed actin production in human U937 cells	ChEMBL.	20427182

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20427182

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: CHEMBL1097786

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1121594