TDR Targets

Basic information

Technical information

TDR Targets ID: 963794
Name: (2S)-2-[(3R,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-/m0/s1
InChiKey: ZJKZMXQQSDVDLA-HGMMXSCQSA-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

(2S)-2-[(3R,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hex-3-enyl]-3-dioxanyl]propanoic acid
(2S)-2-[(3R,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hex-3-enyl]dioxan-3-yl]propionic acid
(2S)-2-[(3R,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hex-3-enyl]-1,2-dioxan-3-yl]propanoic acid

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

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 40 Zone units	Growth inhibition of mouse PO3 cells assessed as zone units at 50 ug/disk by disk diffusion agar colony formation assay	ChEMBL.	9514009
Activity (functional)	= 60 Zone units	Growth inhibition of mouse C38 cells assessed as zone units at 50 ug/disk by disk diffusion agar colony formation assay	ChEMBL.	9514009
Activity (functional)	= 100 Zone units	Growth inhibition of human CX-1 cells assessed as zone units at 50 ug/disk by disk diffusion agar colony formation assay	ChEMBL.	9514009
Activity (functional)	= 110 Zone units	Growth inhibition of mouse L1210 cells assessed as zone units at 50 ug/disk by disk diffusion agar colony formation assay	ChEMBL.	9514009
Activity (functional)	= 110 Zone units	Growth inhibition of mouse P388 cells assessed as zone units at 50 ug/disk by disk diffusion agar colony formation assay	ChEMBL.	9514009
GI50 (functional)	= 0.43 uM	Growth inhibition of human SK-MEL-28 cells	ChEMBL.	9514009
GI50 (functional)	= 1.11 uM	Growth inhibition of human IGROV1 cells	ChEMBL.	9514009
GI50 (functional)	= 1.77 uM	Growth inhibition of human HL-60(TB) cells	ChEMBL.	9514009
GI50 (functional)	= 2.17 uM	Growth inhibition of human LOXIMVI cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human MOLT4 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human A549 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human EKVX cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human HOP62 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human HOP92 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human NCI-H226 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human NCI-H23 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human NCI-H322M cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human NCI-H460 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human COLO205 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human HCC2998 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human HCT116 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human HCT15 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human HT-29 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human KM12 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human SW620 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human SF268 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human SF295 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human SF539 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human SNB19 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human SNB75 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human U251 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human M14 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human SK-MEL-2 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human SK-MEL-5 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human UACC257 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human OVCAR-3 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human OVCAR4 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human OVCAR5 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human OVCAR8 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human SKOV3 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human 786-0 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human A498 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human ACHN cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human Caki1 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human RFX393 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human SN12C cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human TK10 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human UO31 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human PC3 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human MCF7 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human MDA-MB-231 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human MDA-MB-435 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human MDA-N cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human BT549 cells	ChEMBL.	9514009
GI50 (functional)	> 5 uM	Growth inhibition of human T47D cells	ChEMBL.	9514009
IC50 (ADMET)	= 3 uM	Cytotoxicity against human HBL100 cells after 72 hrs by MTT assay	ChEMBL.	23977995
IC50 (functional)	= 3 uM	Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay	ChEMBL.	23977995
IC50 (functional)	= 5.6 uM	Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 after 72 hrs by LDH assay	ChEMBL.	26965857
IC50 (ADMET)	= 26 uM	Cytotoxicity against human NHDF cells after 72 hrs by MTT assay	ChEMBL.	23977995

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Mus musculus	ChEMBL23	23977995
Homo sapiens	ChEMBL23	23977995
Plasmodium falciparum	ChEMBL23	26965857

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: CHEMBL463702

Bibliographic References

No literature references available for this target.

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Detailed information for compound 963794