Detailed information for compound 428427

Basic information

Technical information
  • TDR Targets ID: 428427
  • Name: 2-[(E,7R,8R)-9-[(1S,4aS,8aS)-2,5,5,8a-tetrame thyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-8 -hydroxy-3,7-dimethylnon-2-enyl]benzene-1,4-d iol
  • MW: 468.711 | Formula: C31H48O3
  • H donors: 3 H acceptors: 3 LogP: 8.82 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\Cc1cc(O)ccc1O)/CCC[C@H]([C@@H](C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)O)C
  • InChi: 1S/C31H48O3/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(34)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11-12,14-15,19,23,26,28-29,32-34H,7-10,13,16-18,20H2,1-6H3/b21-11+/t23-,26+,28-,29+,31-/m1/s1
  • InChiKey: JZTPEJICPYCDGH-JWMGXGOZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(E,7R,8R)-9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-8-hydroxy-3,7-dimethyl-non-2-enyl]benzene-1,4-diol
  • 2-[(E,7R,8R)-9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-8-hydroxy-3,7-dimethyl-non-2-enyl]hydroquinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae) Isocitrate lyase Starlite/ChEMBL References
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium ulcerans isocitrate lyase Icl Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium ulcerans isocitrate lyase AceAb Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) Get druggable targets OG5_129572 All targets in OG5_129572
Candida albicans isocitrate lyase capable of functionally substituting for S. cerevisiae ICL1 (YER065C) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) Get druggable targets OG5_129572 All targets in OG5_129572
Candida albicans isocitrate lyase capable of functionally substituting for S. cerevisiae ICL1 (YER065C) Get druggable targets OG5_129572 All targets in OG5_129572

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Isocitrate lyase Isocitrate lyase   547 aa 536 aa 35.4 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0488 0.5371 0.5371
Loa Loa (eye worm) hypothetical protein 0.0488 0.5371 0.5371
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0627 0.8223 0.5
Loa Loa (eye worm) hypothetical protein 0.0714 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0714 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0714 1 1
Mycobacterium ulcerans isocitrate lyase AceAb 0.0627 0.8223 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0226 0 0.5
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0627 0.8223 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0226 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0226 0 0.5
Schistosoma mansoni hypothetical protein 0.0488 0.5371 1
Echinococcus multilocularis GPCR, family 2 0.0226 0 0.5
Echinococcus granulosus GPCR family 2 0.0226 0 0.5
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0627 0.8223 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0627 0.8223 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0226 0 0.5
Mycobacterium ulcerans isocitrate lyase Icl 0.0627 0.8223 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Reduction of appressorium formation in wild type Magnaporthe grisea Guy 11 after 14 hrs ChEMBL. 17317180
IC50 (binding) Inhibition of His-tagged human platelet 12-lipoxygenase ChEMBL. 12608855
IC50 (binding) = 0.5 uM Inhibition of His-tagged human reticulocyte 15-lipoxygenase ChEMBL. 12608855
IC50 (binding) = 15 uM Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase ChEMBL. 17317180
IC50 (binding) = 15 uM Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase ChEMBL. 17317180
IC50 (binding) = 273.6 uM Inhibition of Magnaporthe grisea Guy 11 malate synthase ChEMBL. 17317180
MIC (functional) = 105.4 uM Growth inhibition of Magnaporthe grisea Guy 11 in presence of sodium acetate after 6 days ChEMBL. 17317180
MIC (functional) = 842.8 uM Growth inhibition of Magnaporthe grisea Guy 11 in presence of glucose after 6 days ChEMBL. 17317180

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

Bibliographic References

2 literature references were collected for this gene.

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