Detailed information for compound 1087094

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.523 | Formula: C24H34O6
  • H donors: 3 H acceptors: 5 LogP: 2.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(O)(C)C)C
  • InChi: 1S/C24H34O6/c1-22(2,29)15-6-7-17-16(12-15)18(25)13-19-23(3,10-5-11-24(17,19)4)14-30-21(28)9-8-20(26)27/h6-7,12,18-19,25,29H,5,8-11,13-14H2,1-4H3,(H,26,27)/t18-,19+,23+,24-/m1/s1
  • InChiKey: GZWAPPJQZHYUJY-RJADORODSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0254 0.0421
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0859 0.1148
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0047 0.0542 0.0542
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0047 0.0542 0.0542
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.092 1
Brugia malayi hypothetical protein 0.0035 0.0254 0.0254
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0047 0.0542 0.0899
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0847 0.099
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0277 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0047 0.0542 0.0725
Brugia malayi nuclear receptor NHR-88 0.0047 0.0542 0.0542
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0847 0.1131
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0268 0.6014 0.9969
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.092 1
Loa Loa (eye worm) runx1 0.0054 0.0723 0.0723
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0047 0.0542 0.0725
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0859 0.0859
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0047 0.0542 0.0725
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0254 0.034
Leishmania major cathepsin L-like protease 0.0062 0.092 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0047 0.0542 0.0542
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0047 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0047 0.0542 0.0542
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0847 0.9819
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0277 0.037
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0047 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0047 0.0542 0.0542
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0277 0.0459
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0047 0.0542 0.0542
Brugia malayi nuclear hormone receptor 0.0047 0.0542 0.0542
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0047 0.0542 0.0542
Trypanosoma cruzi cysteine peptidase, putative 0.0062 0.092 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0047 0.0542 0.0899
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0847 0.1131
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0269 0.6033 1
Echinococcus multilocularis FTZ F1 alpha 0.0047 0.0542 0.0725
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0847 0.1404
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0277 0.5
Onchocerca volvulus 0.0047 0.0548 0.0006
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Brugia malayi Nuclear hormone receptor-like 1 0.0047 0.0542 0.0542
Onchocerca volvulus 0.0048 0.0577 0.0037
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0277 0.037
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0047 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0047 0.0542 0.0542
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Schistosoma mansoni nuclear hormone receptor 0.0047 0.0542 0.0899
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0047 0.0542 0.0542
Schistosoma mansoni thyroid hormone receptor 0.0047 0.0542 0.0899
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0277 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.0859 1
Schistosoma mansoni thyroid hormone receptor 0.0047 0.0542 0.0899
Schistosoma mansoni hypothetical protein 0.0035 0.0254 0.0421
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0577 0.0957
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0277 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0047 0.0542 0.0899
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0047 0.0542 0.0542
Loa Loa (eye worm) steroid hormone receptor 0.0047 0.0542 0.0542
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0047 0.0542 0.0725
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.5056 0.6755
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0047 0.0542 0.0725
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0277 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0847 0.9791
Loa Loa (eye worm) hypothetical protein 0.0429 1 1
Echinococcus multilocularis tumor protein p63 0.0327 0.7485 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0847 0.9791
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0269 0.6033 1
Echinococcus granulosus ecdysone induced protein 78C 0.0047 0.0542 0.0725
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0047 0.0542 0.0542
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0047 0.0542 0.0542
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0047 0.0542 0.0542
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0047 0.0542 0.0542
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0047 0.0542 0.0725
Schistosoma mansoni hypothetical protein 0.0047 0.0548 0.0908
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0047 0.0542 0.0725
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0047 0.0542 0.0542
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0047 0.0542 0.0542
Echinococcus multilocularis ecdysone induced protein 78C 0.0047 0.0542 0.0725
Leishmania major cathepsin L-like protease 0.0062 0.092 1
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.5056 0.6755
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0674 0.0674
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0254 0.034
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0847 0.8855
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0859 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0847 0.1404
Leishmania major cathepsin L-like protease 0.0062 0.092 1
Loa Loa (eye worm) hypothetical protein 0.0429 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0577 0.0577
Schistosoma mansoni inositol monophosphatase 0.0036 0.0277 0.0459
Brugia malayi hypothetical protein 0.0229 0.5056 0.5056
Brugia malayi photoreceptor-specific nuclear receptor 0.0047 0.0542 0.0542
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0542 0.0542
Echinococcus granulosus tumor protein p63 0.0327 0.7485 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0047 0.0542 0.0725
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0047 0.0542 0.0725
Brugia malayi Inositol-1 0.0036 0.0277 0.0277
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0047 0.0542 0.0725
Schistosoma mansoni RAR-like nuclear receptor 0.0047 0.0542 0.0899
Echinococcus granulosus FTZ F1 alpha 0.0047 0.0542 0.0725
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0047 0.0542 0.0899
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0047 0.0542 0.0725
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0047 0.0542 0.0542
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0047 0.0542 0.0899
Brugia malayi Steroid receptor seven-up type 2 0.0047 0.0542 0.0542
Schistosoma mansoni survival motor neuron protein 0.0047 0.0548 0.0908
Trypanosoma cruzi cruzipain precursor, putative 0.0062 0.092 1
Trypanosoma cruzi major cysteine proteinase, putative 0.0049 0.0593 0.4917
Schistosoma mansoni lozenge 0.0054 0.0723 0.1199
Giardia lamblia Hypothetical protein 0.011 0.2107 0.5
Loa Loa (eye worm) inositol-1 0.0036 0.0277 0.0277
Schistosoma mansoni coup transcription factor 0.0047 0.0542 0.0899
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0847 0.9791
Brugia malayi ecdysteroid receptor 0.0047 0.0542 0.0542
Treponema pallidum 5'-nucleotidase (ushA) 0.0269 0.6033 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0047 0.0542 0.0725
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0859 0.9045
Loa Loa (eye worm) hypothetical protein 0.0047 0.0542 0.0542
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0047 0.0542 0.0725
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0047 0.0542 0.0725
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0056 0.0788 0.7939
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0548 0.0548
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0184 0.5
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0111 0.2126 0.3212
Loa Loa (eye worm) hypothetical protein 0.0229 0.5056 0.5056
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0859 0.1148
Echinococcus multilocularis Protein lozenge 0.0054 0.0723 0.0966
Brugia malayi steroid hormone receptor 0.0047 0.0542 0.0542
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0047 0.0542 0.0542
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0047 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0047 0.0542 0.0542
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0859 0.1424
Loa Loa (eye worm) hypothetical protein 0.0047 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0047 0.0542 0.0542
Schistosoma mansoni steroid hormone receptor ad4bp 0.0047 0.0542 0.0899
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0047 0.0542 0.0899
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0859 1
Onchocerca volvulus 0.0429 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0047 0.0542 0.0542
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0062 0.092 1
Schistosoma mansoni retinoic acid receptor RXR 0.0047 0.0542 0.0899

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 25 ug ml-1 Antiproliferative activity against human LoVo cells ChEMBL. 20022253
IC50 (functional) > 100 ug ml-1 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO release ChEMBL. 20022253

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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