Detailed information for compound 1518077

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.805 | Formula: C34H56O5
  • H donors: 3 H acceptors: 4 LogP: 7.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)C(=O)OC(C)(C)C
  • InChi: 1S/C34H56O5/c1-21(19-35)22-11-16-34(28(38)39-29(2,3)4)18-17-32(7)23(27(22)34)9-10-25-30(5)14-13-26(37)31(6,20-36)24(30)12-15-33(25,32)8/h22-27,35-37H,1,9-20H2,2-8H3/t22-,23+,24+,25+,26-,27+,30-,31-,32+,33+,34-/m0/s1
  • InChiKey: GXOZEIWAXFEVJT-OAAPPOAZSA-N  

Network

Hover on a compound node to display the structore

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
Echinococcus granulosus Nuclear hormone receptor HR96 0.0013 0.0161 0.0161
Loa Loa (eye worm) DR-78 0.0013 0.0161 0.0255
Brugia malayi Steroid receptor seven-up type 2 0.0036 0.0745 0.1526
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0044 0.0044
Echinococcus multilocularis thyroid hormone receptor alpha 0.0036 0.0745 0.0745
Schistosoma mansoni hypothetical protein 0.04 1 1
Onchocerca volvulus 0.0036 0.0745 0.1345
Loa Loa (eye worm) hypothetical protein 0.016 0.3883 0.833
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.1176 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0036 0.0745 0.0745
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0036 0.0745 0.0745
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0036 0.0745 0.1526
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.1581 1
Brugia malayi tailless protein 0.0013 0.0161 0.0261
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0406 0.0792
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0036 0.0745 0.1526
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0069 0.1581 1
Brugia malayi nuclear hormone receptor 0.0013 0.0161 0.0261
Loa Loa (eye worm) hypothetical protein 0.0012 0.0137 0.0203
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Brugia malayi nuclear receptor RXR 0.0013 0.0161 0.0261
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0036 0.0745 0.1521
Onchocerca volvulus 0.0013 0.0161 0.0053
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0036 0.0745 0.0745
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0036 0.0745 0.0745
Schistosoma mansoni cpg binding protein 0.003 0.0578 0.0578
Echinococcus granulosus FTZ F1 alpha 0.0036 0.0745 0.0745
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0013 0.0161 0.0161
Schistosoma mansoni single-minded 0.0048 0.1033 0.1033
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0042 0.0882 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Loa Loa (eye worm) hypoxia-induced factor 1 0.0147 0.3569 0.7647
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0036 0.0745 0.0745
Brugia malayi nuclear hormone receptor family member nhr-6 0.0013 0.0161 0.0261
Loa Loa (eye worm) hypothetical protein 0.0036 0.0745 0.1521
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0036 0.0745 0.0745
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0042 0.0882 0.5158
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0013 0.0161 0.0161
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0023 0.0406 0.0406
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.1581 1
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0012 0.0137 0.0203
Schistosoma mansoni thyroid hormone receptor 0.0036 0.0745 0.0745
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0036 0.0745 0.1521
Echinococcus multilocularis cpg binding protein 0.003 0.0578 0.0578
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.1033 0.1033
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0036 0.0745 0.1526
Onchocerca volvulus Bile acid receptor homolog 0.019 0.4653 1
Echinococcus multilocularis FTZ F1 alpha 0.0036 0.0745 0.0745
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.1581 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0745 0.1521
Echinococcus multilocularis transcription factor Dp 1 0.004 0.084 0.084
Brugia malayi photoreceptor-specific nuclear receptor 0.0036 0.0745 0.1526
Loa Loa (eye worm) hypothetical protein 0.0036 0.0745 0.1521
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0036 0.0745 0.0745
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0036 0.0745 0.0745
Brugia malayi nuclear receptor NHR-88 0.0036 0.0745 0.1526
Brugia malayi nuclear hormone receptor 0.0036 0.0745 0.1526
Brugia malayi conserved hypotetical protein 0.0013 0.0161 0.0261
Brugia malayi Nuclear hormone receptor E75 0.0013 0.0161 0.0261
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0036 0.0745 0.0745
Mycobacterium leprae Possible regulatory protein 0.0012 0.0137 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0042 0.0882 0.5158
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0537 0.1071
Brugia malayi nuclear receptor NHR-67 0.0013 0.0161 0.0261
Echinococcus multilocularis nuclear receptor nhr 48 0.0013 0.0161 0.0161
Brugia malayi hypoxia-induced factor 1 0.0147 0.3569 0.7649
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0036 0.0745 0.1526
Schistosoma mansoni nuclear hormone receptor 0.0013 0.0161 0.0161
Brugia malayi Nuclear hormone receptor-like 1 0.0036 0.0745 0.1526
Loa Loa (eye worm) hypothetical protein 0.0036 0.0745 0.1521
Schistosoma mansoni nuclear hormone receptor 0.0013 0.0161 0.0161
Mycobacterium ulcerans putative regulatory protein 0.0035 0.0718 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0036 0.0745 0.1526
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0036 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0023 0.0406 0.0406
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0036 0.0745 0.0745
Schistosoma mansoni cpg binding protein 0.0028 0.0537 0.0537
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0013 0.0161 0.0161
Schistosoma mansoni nuclear receptor 0.0013 0.0161 0.0161
Onchocerca volvulus Protein ultraspiracle homolog 0.0036 0.0745 0.1345
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0036 0.0745 0.1521
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0012 0.0137 0.0137
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0036 0.0745 0.0745
Schistosoma mansoni steroid hormone receptor ad4bp 0.0036 0.0745 0.0745
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0013 0.0161 0.0161
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0042 0.0882 0.0882
Brugia malayi steroid hormone receptor 0.0036 0.0745 0.1526
Echinococcus multilocularis ecdysone induced protein 78C 0.0036 0.0745 0.0745
Brugia malayi hypothetical protein 0.0023 0.0406 0.0792
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0013 0.0161 0.0053
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0042 0.0882 0.0882
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0036 0.0745 0.0745
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0012 0.0137 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0036 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0013 0.0161 0.0053
Brugia malayi hypothetical protein 0.016 0.3883 0.8331
Loa Loa (eye worm) hypothetical protein 0.0036 0.0745 0.1521
Schistosoma mansoni nuclear hormone receptor 0.0036 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0013 0.0161 0.0161
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0069 0.1581 0.1581
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0069 0.1581 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0042 0.0882 0.0882
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0036 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Schistosoma mansoni zinc finger protein 0.0013 0.0161 0.0161
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0036 0.0745 0.1526
Echinococcus multilocularis ubiquitin specific protease 41 0.0042 0.0882 0.0882
Echinococcus multilocularis aryl hydrocarbon receptor 0.0012 0.0137 0.0137
Brugia malayi nuclear hormone receptor family member odr-7 0.0013 0.0161 0.0261
Brugia malayi PAS domain containing protein 0.0048 0.1033 0.2151
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0042 0.0882 0.5
Brugia malayi Nuclear hormone receptor E75 0.0013 0.0161 0.0261
Brugia malayi hypothetical protein 0.0013 0.0161 0.0261
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0013 0.0161 0.0161
Echinococcus granulosus thyroid hormone receptor alpha 0.0013 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0036 0.0745 0.1526
Schistosoma mansoni retinoic acid receptor RXR 0.0036 0.0745 0.0745
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0036 0.0745 0.1526
Brugia malayi nuclear receptor RXR 0.0023 0.0406 0.0792
Onchocerca volvulus 0.0028 0.0537 0.0886
Onchocerca volvulus 0.0013 0.0161 0.0053
Loa Loa (eye worm) hypothetical protein 0.0023 0.0406 0.0786
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0042 0.0882 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0745 0.1521
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0036 0.0745 0.0745
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0036 0.0745 0.1521
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0036 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0023 0.0406 0.0786
Loa Loa (eye worm) hypothetical protein 0.0036 0.0745 0.1521
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0044 0.0044
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0036 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0882 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0069 0.1581 0.1581
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0012 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0023 0.0406 0.0786
Echinococcus granulosus transcription factor Dp 1 0.004 0.084 0.084
Echinococcus granulosus ubiquitin specific protease 41 0.0042 0.0882 0.0882
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0069 0.1581 0.3335
Brugia malayi ecdysteroid receptor 0.019 0.4653 1
Loa Loa (eye worm) hypothetical protein 0.019 0.4653 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0013 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0023 0.0406 0.0786
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0036 0.0745 0.1521
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0013 0.0161 0.0161
Brugia malayi ecdysone receptor 0.0013 0.0161 0.0261
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0036 0.0745 0.1521
Echinococcus granulosus Nuclear hormone receptor HR96 0.0013 0.0161 0.0161
Schistosoma mansoni thyroid hormone receptor 0.0036 0.0745 0.0745
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0036 0.0745 0.1526
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0036 0.0745 0.1526
Loa Loa (eye worm) nuclear receptor NHR-67 0.0013 0.0161 0.0255
Schistosoma mansoni nuclear receptor nhr-48 0.0013 0.0161 0.0161
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0069 0.1581 0.1581
Brugia malayi hypothetical protein 0.0013 0.0161 0.0261
Echinococcus granulosus nuclear receptor nhr 48 0.0013 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0042 0.0882 0.1819
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Schistosoma mansoni nuclear receptor 0.0013 0.0161 0.0161
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0042 0.0882 0.0882
Onchocerca volvulus 0.0035 0.0718 0.1287
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0042 0.0882 0.0882
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0036 0.0745 0.1526
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0036 0.0745 0.1526
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0036 0.0745 0.1521
Loa Loa (eye worm) steroid hormone receptor 0.0036 0.0745 0.1521
Schistosoma mansoni coup transcription factor 0.0036 0.0745 0.0745
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0036 0.0745 0.1345
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0023 0.0406 0.0406
Loa Loa (eye worm) hypothetical protein 0.0023 0.0406 0.0786
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0406 0.0792
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0013 0.0161 0.0255
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0013 0.0161 0.0161
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0718 0.1469
Brugia malayi orphan nuclear receptor NR2E1 0.0013 0.0161 0.0261
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0036 0.0745 0.1526
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0013 0.0161 0.0261
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1338 0.1338
Loa Loa (eye worm) hypothetical protein 0.0013 0.0161 0.0255
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0042 0.0882 0.0882
Brugia malayi hypothetical protein 0.0023 0.0406 0.0792
Brugia malayi nuclear receptor NHR-88 0.0013 0.0161 0.0261
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0042 0.0882 0.5158
Schistosoma mansoni RAR-like nuclear receptor 0.0036 0.0745 0.0745
Echinococcus granulosus cpg binding protein 0.003 0.0578 0.0578
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0042 0.0882 0.1824
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0069 0.1581 0.3339
Echinococcus multilocularis dnaJ subfamily B 0.04 1 1
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0718 0.0718
Brugia malayi CXXC zinc finger family protein 0.0028 0.0537 0.1076
Echinococcus granulosus aryl hydrocarbon receptor 0.0012 0.0137 0.0137
Echinococcus granulosus single minded 2 0.0035 0.0718 0.0718
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0023 0.0406 0.0406
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0023 0.0406 0.0786
Schistosoma mansoni cpg binding protein 0.003 0.0578 0.0578
Loa Loa (eye worm) nuclear hormone receptor 0.0013 0.0161 0.0255
Echinococcus granulosus ecdysone induced protein 78C 0.0036 0.0745 0.0745
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0036 0.0745 0.0745

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 16.4 uM Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 21496972
IC50 (functional) = 22.68 uM Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay ChEMBL. 21496972
IC50 (functional) = 30.65 uM Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay ChEMBL. 21496972
IC50 (functional) = 42.71 uM Antiproliferative activity against human A375 cells after 72 hrs by MTT assay ChEMBL. 21496972
IC50 (functional) = 84.08 uM Antiproliferative activity against mouse B16 cells after 72 hrs by MTT assay ChEMBL. 21496972

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21496972

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.

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