TDR Targets

Basic information

Technical information

TDR Targets ID: 1009738
Name: (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2 ,6,6-trimethyl-1-cyclohexenyl)hex-3-enyl]diox an-3-yl]propanoic acid
MW: 392.572 | Formula: C24H40O4
H donors: 1 H acceptors: 2 LogP: 6.05 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C/C(=C\CC[C@@]1(C)CC[C@H](OO1)[C@H](C(=O)O)C)/CCC1=C(C)CCCC1(C)C
InChi: 1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t19-,21+,24+/m1/s1
InChiKey: ZJKZMXQQSDVDLA-LAJJABCHSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hex-3-enyl]-3-dioxanyl]propanoic acid
(2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hex-3-enyl]dioxan-3-yl]propionic acid
(2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hex-3-enyl]-1,2-dioxan-3-yl]propanoic acid
72154-33-7
AIDS023802
AIDS-023802
1,2-Dioxane-3-acetic acid, .alpha.,6-dimethyl-6-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexenyl]-, (.alpha.R,3S,6S)-
1,2-Dioxane-3-acetic acid, alpha,6-dimethyl-6-((3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexenyl)-, (alphaR,3S,6S)-

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
Onchocerca volvulus		0.0112272	0.0220802	0.5
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0249182	0.0923627	0.0923627
Loa Loa (eye worm)	hypothetical protein	0.0112272	0.0220802	0.0162634
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.00692598	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0112272	0.0220802	0.0220802
Schistosoma mansoni	tyrosine kinase	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	TK/FER protein kinase	0.0112272	0.0220802	0.0162634
Plasmodium vivax	glycylpeptide N-tetradecanoyltransferase, putative	0.201725	1	0.5
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0112272	0.0220802	0.0220802
Schistosoma mansoni	protein kinase	0.0249182	0.0923627	0.0923627
Entamoeba histolytica	glycylpeptide N-tetradecanoyltransferase, putative	0.201725	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0112272	0.0220802	0.0220802
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0112272	0.0220802	0.0220802
Brugia malayi	Neuronal symmetry protein 1	0.0249182	0.0923627	0.0718694
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0112272	0.0220802	0.0220802
Echinococcus granulosus	tyrosine kinase	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	TK/FER protein kinase	0.0112272	0.0220802	0.0162634
Echinococcus multilocularis	tyrosine kinase	0.0112272	0.0220802	0.0220802
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0112272	0.0220802	0.0220802
Onchocerca volvulus		0.0112272	0.0220802	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0112272	0.0220802	0.0220802
Trypanosoma brucei	N-myristoyl transferase, putative	0.201725	1	1
Schistosoma mansoni	N-myristoyltransferase	0.201725	1	1
Echinococcus granulosus	glycylpeptide N tetradecanoyltransferase	0.201725	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0112272	0.0220802	0.0162634
Echinococcus granulosus	tyrosine protein kinase Blk	0.0112272	0.0220802	0.0220802
Trypanosoma brucei	N-myristoyltransferase	0.201725	1	1
Echinococcus multilocularis	glycylpeptide N tetradecanoyltransferase	0.201725	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	TK/FER protein kinase	0.0112272	0.0220802	0.0162634
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0249182	0.0923627	0.0923627
Loa Loa (eye worm)	STE/STE11/ASK protein kinase	0.00810777	0.00606673	0.000154654
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0112272	0.0220802	0.0220802
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0112272	0.0220802	0.0220802
Trichomonas vaginalis	N-myristoyl transferase, putative	0.201725	1	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0112272	0.0220802	0.0220802
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0112272	0.0220802	0.0220802
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	TK/FER protein kinase	0.0112272	0.0220802	0.0162634
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0112272	0.0220802	0.0220802
Schistosoma mansoni	tyrosine kinase	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	TK/FER protein kinase	0.0112272	0.0220802	0.0162634
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0112272	0.0220802	0.0220802
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0112272	0.0220802	0.0220802
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.00810777	0.00606673	0.00606673
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	N-myristoyltransferase 2	0.201725	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	TK/FER protein kinase	0.0112272	0.0220802	0.0162634
Onchocerca volvulus		0.0112272	0.0220802	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0112272	0.0220802	0.0162634
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	TK protein kinase	0.0112272	0.0220802	0.0162634
Loa Loa (eye worm)	SRC-1	0.0112272	0.0220802	0.0162634
Schistosoma mansoni	tyrosine kinase	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	TK/FER protein kinase	0.0112272	0.0220802	0.0162634
Echinococcus multilocularis	c src tyrosine kinase	0.0112272	0.0220802	0.0220802
Brugia malayi	N-myristoyltransferase 2	0.201725	1	1
Leishmania major	N-myristoyl transferase, putative	0.201725	1	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.00810777	0.00606673	0.00606673
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	TK/ABL protein kinase	0.0112272	0.0220802	0.0162634
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0112272	0.0220802	0.0220802
Echinococcus granulosus	c src tyrosine kinase	0.0112272	0.0220802	0.0220802
Giardia lamblia	CDC72	0.201725	1	0.5
Schistosoma mansoni	tyrosine kinase	0.0112272	0.0220802	0.0220802
Trypanosoma cruzi	N-myristoyl transferase, putative	0.201725	1	1
Onchocerca volvulus		0.0112272	0.0220802	0.5
Echinococcus granulosus	tyrosine kinase	0.0112272	0.0220802	0.0220802
Echinococcus granulosus	tyrosine protein kinase Srms	0.0112272	0.0220802	0.0220802
Echinococcus granulosus	tyrosine protein kinase shark	0.0112272	0.0220802	0.0220802
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0112272	0.0220802	0.0220802
Schistosoma mansoni	protein kinase	0.0249182	0.0923627	0.0923627
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0112272	0.0220802	0.0220802
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0112272	0.0220802	0.0220802
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0112272	0.0220802	0.0220802
Schistosoma mansoni	tyrosine kinase	0.0112272	0.0220802	0.0220802
Trypanosoma cruzi	N-myristoyl transferase, putative	0.201725	1	1
Echinococcus multilocularis	tyrosine protein kinase shark	0.0112272	0.0220802	0.0220802
Plasmodium falciparum	glycylpeptide N-tetradecanoyltransferase	0.201725	1	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0112272	0.0220802	0.0220802
Loa Loa (eye worm)	hypothetical protein	0.0248882	0.092209	0.0868093
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0112572	0.022234	0.022234
Loa Loa (eye worm)	TK/FER protein kinase	0.0112272	0.0220802	0.0162634
Onchocerca volvulus		0.0112272	0.0220802	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0112272	0.0220802	0.0220802
Schistosoma mansoni	tyrosine kinase	0.0112272	0.0220802	0.0220802
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0112272	0.0220802	0.0220802
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0112272	0.0220802	0.0220802
Onchocerca volvulus		0.0112272	0.0220802	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 0 %	Toxicity against HFF cells at 0.010 uM after 24 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 0 %	Toxicity against HFF cells at 0.010 uM after 48 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (functional)	= 0 %	Antiparasitic activity against Toxoplasma gondii infected in HFF cells at 0.01 uM after 48 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 0 %	Toxicity against mouse L929 cells at 0.010 uM after 24 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 0 %	Toxicity against mouse L929 cells at 0.10 uM after 24 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 0 %	Toxicity against mouse L929 cells at 0.010 uM after 48 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 0 %	Toxicity against mouse L929 cells at 0.10 uM after 48 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (functional)	= 0 %	Antiparasitic activity against Toxoplasma gondii infected in mouse L929 cells at 0.01 uM after 48 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 0.94 %	Toxicity against HFF cells at 0.10 uM after 48 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (functional)	= 3.16 %	Antiparasitic activity against Toxoplasma gondii infected in HFF cells at 0.01 uM after 24 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 7.15 %	Toxicity against HFF cells at 0.10 uM after 24 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (functional)	= 33.85 %	Antiparasitic activity against Toxoplasma gondii infected in mouse L929 cells at 0.01 uM after 24 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (functional)	= 46.3 %	Antiparasitic activity against Toxoplasma gondii infected in mouse L929 cells at 0.1 uM after 48 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (functional)	= 58.35 %	Antiparasitic activity against Toxoplasma gondii infected in mouse L929 cells at 0.1 uM after 24 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (functional)	= 62.88 %	Antiparasitic activity against Toxoplasma gondii infected in HFF cells at 0.1 uM after 48 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 66.3 %	Toxicity against mouse L929 cells at 1 uM after 24 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 83.36 %	Toxicity against mouse L929 cells at 1 uM after 48 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (functional)	= 84 %	Antiparasitic activity against Toxoplasma gondii infected in HFF cells at 0.1 uM after 24 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (functional)	= 84.03 %	Antiparasitic activity against Toxoplasma gondii infected in mouse L929 cells at 1 uM after 24 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 84.73 %	Toxicity against HFF cells at 10 uM after 48 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 85.85 %	Toxicity against HFF cells at 10 uM after 24 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 85.93 %	Toxicity against HFF cells at 1 uM after 48 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 86.15 %	Toxicity against HFF cells at 1 uM after 24 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (functional)	= 86.18 %	Antiparasitic activity against Toxoplasma gondii infected in HFF cells at 1 uM after 24 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (functional)	= 87.84 %	Antiparasitic activity against Toxoplasma gondii infected in mouse L929 cells at 10 uM after 24 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (functional)	= 87.94 %	Antiparasitic activity against Toxoplasma gondii infected in HFF cells at 1 uM after 48 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (functional)	= 91.72 %	Antiparasitic activity against Toxoplasma gondii infected in HFF cells at 10 uM after 24 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 93 %	Toxicity against mouse L929 cells at 10 uM after 24 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (ADMET)	= 94.9 %	Toxicity against mouse L929 cells at 10 uM after 48 hrs by MTT assay relative to control	ChEMBL.	11325240
Activity (functional)	= 96.77 %	Antiparasitic activity against Toxoplasma gondii infected in mouse L929 cells at 1 uM after 48 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (functional)	= 100 %	Antiparasitic activity against Toxoplasma gondii infected in HFF cells at 10 uM after 48 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
Activity (functional)	= 100 %	Antiparasitic activity against Toxoplasma gondii infected in mouse L929 cells at 10 uM after 48 hrs by [3H]uracil incorporation assay relative to control	ChEMBL.	11325240
IC50 (functional)	= 2900 ng/ml	Antimalarial activity against Plasmodium falciparum D6	ChEMBL.	11325240
IC50 (functional)	> 4760 ng/ml	Antimalarial activity against Plasmodium falciparum W2	ChEMBL.	11325240

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	11325240

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: CHEMBL514368

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 1009738