Detailed information for compound 184327

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.461 | Formula: C23H28O12
  • H donors: 7 H acceptors: 10 LogP: 0.8 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]([C@H](Cc1ccccc1)C)C(=C)CC[C@]12O[C@H](C(=O)O)[C@@]([C@](O1)([C@@H]([C@H]2O)O)C(=O)O)(O)C(=O)O
  • InChi: 1S/C23H28O12/c1-11(14(24)12(2)10-13-6-4-3-5-7-13)8-9-21-15(25)16(26)23(35-21,20(31)32)22(33,19(29)30)17(34-21)18(27)28/h3-7,12,14-17,24-26,33H,1,8-10H2,2H3,(H,27,28)(H,29,30)(H,31,32)/t12-,14-,15+,16+,17+,21-,22+,23-/m0/s1
  • InChiKey: OPFFSLQHSCNUPP-ZDHIXIAESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Squalene synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Candida albicans squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis Get druggable targets OG5_129470 All targets in OG5_129470
Candida albicans squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania braziliensis squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma brucei gambiense farnesyltransferase, putative,squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania major squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania donovani farnesyltransferase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania infantum squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma brucei squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma cruzi squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania mexicana farnesyltransferase, putative Get druggable targets OG5_129470 All targets in OG5_129470
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
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0157 0.2636 0.2636
Onchocerca volvulus Protein ultraspiracle homolog 0.0334 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0334 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0334 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0176 0.3425 0.3425
Schistosoma mansoni zinc finger protein 0.0157 0.2636 0.2636
Echinococcus granulosus ecdysone induced protein 78C 0.0334 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0334 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0334 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0334 1 1
Brugia malayi nuclear receptor RXR 0.0176 0.3425 0.1071
Leishmania major squalene synthase, putative 0.0303 0.8698 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0334 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0334 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0334 1 1
Brugia malayi steroid hormone receptor 0.0334 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0157 0.2636 0.2636
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0157 0.2636 0.2636
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0334 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0334 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0334 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0334 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0334 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0334 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0334 1 1
Schistosoma mansoni nuclear hormone receptor 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0176 0.3425 0.3425
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0334 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0157 0.2636 0.2636
Brugia malayi hypothetical protein 0.0176 0.3425 0.1071
Loa Loa (eye worm) hypothetical protein 0.0176 0.3425 0.3425
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0334 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Schistosoma mansoni thyroid hormone receptor 0.0334 1 1
Trypanosoma cruzi squalene synthase, putative 0.0303 0.8698 1
Schistosoma mansoni nuclear hormone receptor 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.3425 0.3425
Trypanosoma cruzi squalene synthase, putative 0.0303 0.8698 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0157 0.2636 0.2636
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Echinococcus multilocularis ecdysone induced protein 78C 0.0334 1 1
Brugia malayi nuclear receptor NHR-88 0.0334 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Mycobacterium ulcerans phytoene synthase, CrtB 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0334 1 1
Loa Loa (eye worm) DR-78 0.0157 0.2636 0.2636
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0334 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0334 1 1
Schistosoma mansoni nuclear receptor 0.0157 0.2636 0.2636
Echinococcus granulosus Nuclear hormone receptor HR96 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0334 1 1
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0094 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0334 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0334 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0334 1 1
Brugia malayi nuclear hormone receptor 0.0334 1 1
Schistosoma mansoni thyroid hormone receptor 0.0334 1 1
Onchocerca volvulus 0.0157 0.2636 0.2636
Schistosoma mansoni coup transcription factor 0.0334 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0176 0.3425 0.3425
Brugia malayi Nuclear hormone receptor-like 1 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0334 1 1
Echinococcus granulosus FTZ F1 alpha 0.0334 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0334 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0334 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0157 0.2636 0.2636
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0334 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0176 0.3425 0.3425
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0334 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0157 0.2636 0.2636
Schistosoma mansoni retinoic acid receptor RXR 0.0334 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0334 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0334 1 1
Trypanosoma brucei squalene synthase, putative 0.0303 0.8698 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0334 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0334 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0334 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0334 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0157 0.2636 0.2636
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0334 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0157 0.2636 0.2636
Onchocerca volvulus 0.0334 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0157 0.2636 0.2636
Brugia malayi Steroid receptor seven-up type 2 0.0334 1 1
Brugia malayi hypothetical protein 0.0176 0.3425 0.1071
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0176 0.3425 0.3425
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0157 0.2636 0.2636
Onchocerca volvulus Bile acid receptor homolog 0.0334 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0334 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0157 0.2636 0.2636
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0334 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0334 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0334 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0334 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0176 0.3425 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0334 1 1
Schistosoma mansoni nuclear hormone receptor 0.0157 0.2636 0.2636
Brugia malayi Nuclear hormone receptor-like 1 0.0176 0.3425 0.1071
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0157 0.2636 0.2636
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0334 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0157 0.2636 0.2636
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0176 0.3425 0.3425
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0334 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.2636 0.2636
Schistosoma mansoni nuclear receptor 0.0157 0.2636 0.2636
Onchocerca volvulus 0.0157 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0176 0.3425 0.3425
Loa Loa (eye worm) nuclear receptor NHR-67 0.0157 0.2636 0.2636
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0334 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0176 0.3425 0.3425

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) nM Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS; Not tested ChEMBL. 7932554
IC50 (binding) 0 nM Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS; Not tested ChEMBL. 7932554
IC50 (binding) = 252 nM Inhibition of juvenile male rat liver microsomal squalene synthase ChEMBL. 7932554
IC50 (binding) = 252 nM Inhibition of juvenile male rat liver microsomal squalene synthase ChEMBL. 7932554
MIC (functional) = 62 ug ml-1 Compound was tested for an antifungal whole cell assay to obtain minimum inhibitory concentration against Candida albicans C316 ChEMBL. 7932554
MIC (functional) = 62 ug ml-1 Compound was tested for an antifungal whole cell assay to obtain minimum inhibitory concentration against Aspergillus niger 48238 ChEMBL. 7932554
MIC (functional) = 62 ug ml-1 Compound was tested for an antifungal whole cell assay to obtain minimum inhibitory concentration against Cryptococcus neoformans 2867E ChEMBL. 7932554
MIC (functional) = 62 ug ml-1 Compound was tested for an antifungal whole cell assay to obtain minimum inhibitory concentration against Candida albicans C316 ChEMBL. 7932554
MIC (functional) = 62 ug ml-1 Compound was tested for an antifungal whole cell assay to obtain minimum inhibitory concentration against Cryptococcus neoformans 2867E ChEMBL. 7932554

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

1 literature reference was collected for this gene.

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