Detailed information for compound 956376

Basic information

Technical information
  • TDR Targets ID: 956376
  • Name: [2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3 ,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4- (4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoat e
  • MW: 582.726 | Formula: C37H42O6
  • H donors: 0 H acceptors: 2 LogP: 9.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C(=O)Oc1ccc(c(c1)C[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCC=C2C)C)OC(=O)c1ccc(cc1)OC
  • InChi: 1S/C37H42O6/c1-24-8-7-9-33-36(24,3)21-20-25(2)37(33,4)23-28-22-31(42-34(38)26-10-14-29(40-5)15-11-26)18-19-32(28)43-35(39)27-12-16-30(41-6)17-13-27/h8,10-19,22,25,33H,7,9,20-21,23H2,1-6H3/t25-,33+,36+,37+/m0/s1
  • InChiKey: WGIDVLINLZGLGB-BVVLSNBPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-methoxybenzoyl)oxy-phenyl] 4-methoxybenzoate
  • 4-methoxybenzoic acid [2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-[(4-methoxyphenyl)-oxomethoxy]phenyl] ester
  • 4-methoxybenzoic acid [2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-methoxybenzoyl)oxy-phenyl] ester
  • [2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-(4-methoxyphenyl)carbonyloxy-phenyl] 4-methoxybenzoate

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0026 0.0361 0.0361
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0361 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0248 0.6197 0.6197
Schistosoma mansoni smad1 5 8 and 0.0027 0.0389 0.0399
Schistosoma mansoni tar DNA-binding protein 0.0383 0.9752 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0027 0.0389 0.0399
Loa Loa (eye worm) Smad1 0.0027 0.0389 0.0389
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0361 1
Leishmania major hypothetical protein, conserved 0.0026 0.0361 1
Brugia malayi Smad1 0.0027 0.0389 0.0389
Loa Loa (eye worm) latrophilin receptor protein 2 0.0078 0.1746 0.1746
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0361 1
Schistosoma mansoni tar DNA-binding protein 0.0383 0.9752 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0078 0.1746 0.1746
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0078 0.1746 0.1791
Brugia malayi hypothetical protein 0.0017 0.0122 0.0122
Brugia malayi latrophilin 2 splice variant baaae 0.0169 0.4137 0.4137
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0137 0.0141
Schistosoma mansoni hypothetical protein 0.0078 0.1746 0.1791
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0137 0.0141
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0137 0.5
Schistosoma mansoni tar DNA-binding protein 0.0383 0.9752 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0248 0.6197 0.6197
Loa Loa (eye worm) TAR-binding protein 0.0383 0.9752 0.9752
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0137 0.0141
Echinococcus multilocularis mothers against decapentaplegic 5 0.0027 0.0389 0.0399
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0137 0.0141
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0137 0.0141
Loa Loa (eye worm) RNA binding protein 0.0383 0.9752 0.9752
Echinococcus granulosus GPCR family 2 0.0078 0.1746 0.1791
Brugia malayi MH2 domain containing protein 0.0027 0.0389 0.0389
Schistosoma mansoni hypothetical protein 0.0078 0.1746 0.1791
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0137 0.0137
Echinococcus granulosus Smad4 0.0027 0.0389 0.0399
Loa Loa (eye worm) MH1 domain-containing protein 0.0027 0.0389 0.0389
Schistosoma mansoni Smad4 0.0027 0.0389 0.0399
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0361 1
Schistosoma mansoni smad1 5 8 and 0.0027 0.0389 0.0399
Brugia malayi MH1 domain containing protein 0.0015 0.0075 0.0075
Echinococcus multilocularis tar DNA binding protein 0.0383 0.9752 1
Schistosoma mansoni hypothetical protein 0.0169 0.4137 0.4242
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0361 1
Brugia malayi isocitrate dehydrogenase 0.0017 0.0137 0.0137
Schistosoma mansoni hypothetical protein 0.0078 0.1746 0.1791
Brugia malayi MH1 domain containing protein 0.0027 0.0389 0.0389
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0137 0.0141
Brugia malayi MH1 domain containing protein 0.0027 0.0389 0.0389
Brugia malayi RNA recognition motif domain containing protein 0.0383 0.9752 0.9752
Loa Loa (eye worm) hypothetical protein 0.0178 0.4371 0.4371
Echinococcus granulosus TGF beta signal transducer SmadC 0.0027 0.0389 0.0399
Loa Loa (eye worm) MH2 domain-containing protein 0.0027 0.0389 0.0389
Schistosoma mansoni hypothetical protein 0.0078 0.1746 0.1791
Loa Loa (eye worm) nuclear factor I 0.0015 0.0075 0.0075
Brugia malayi hypothetical protein 0.0026 0.0361 0.0361
Schistosoma mansoni tar DNA-binding protein 0.0383 0.9752 1
Brugia malayi RNA binding protein 0.0383 0.9752 0.9752
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0027 0.0389 0.0399
Brugia malayi Latrophilin receptor protein 2 0.0078 0.1746 0.1746
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0027 0.0389 0.0399
Loa Loa (eye worm) hypothetical protein 0.0015 0.0075 0.0075
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0383 0.9752 0.9752
Loa Loa (eye worm) MH2 domain-containing protein 0.0392 1 1
Echinococcus granulosus tar DNA binding protein 0.0383 0.9752 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0361 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0078 0.1746 0.1791
Brugia malayi N-terminal motif family protein 0.0178 0.4371 0.4371
Echinococcus granulosus smad 0.0027 0.0389 0.0399
Brugia malayi TAR-binding protein 0.0383 0.9752 0.9752
Schistosoma mansoni smad1 5 8 and 0.0027 0.0389 0.0399
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0178 0.4371 1
Brugia malayi MH1 domain containing protein 0.0015 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0078 0.1746 0.1746
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0078 0.1746 0.1791
Echinococcus multilocularis smad 0.0027 0.0389 0.0399
Loa Loa (eye worm) transcription factor SMAD2 0.0392 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0361 1
Loa Loa (eye worm) hypothetical protein 0.0248 0.6197 0.6197
Echinococcus multilocularis GPCR, family 2 0.0078 0.1746 0.1791
Loa Loa (eye worm) hypothetical protein 0.0169 0.4137 0.4137
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0078 0.1746 0.1791
Schistosoma mansoni tar DNA-binding protein 0.0383 0.9752 1
Echinococcus multilocularis Smad4 0.0027 0.0389 0.0399
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0137 0.0137
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0137 0.0141
Schistosoma mansoni smad 0.0027 0.0389 0.0399
Brugia malayi Calcitonin receptor-like protein seb-1 0.0248 0.6197 0.6197
Brugia malayi MH2 domain containing protein 0.0027 0.0389 0.0389

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 8.3 % Inhibition of PGE2 production in human HaCaT cells at 5 uM after 24 hrs by RIA ChEMBL. 15387642
Inhibition (ADMET) = 12.5 % Antiproliferative activity against human HaCaT cells assessed as [3H]thymidine incorporation at 5 uM after 24 hrs ChEMBL. 15387642
Inhibition (ADMET) = 155 % Cytotoxicity against human HaCaT cells assessed as LDH release at 5 uM after 24 hrs ChEMBL. 15387642

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

No literature references available for this target.

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