Detailed information for compound 928819

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 656.566 | Formula: C32H30F6O8
  • H donors: 0 H acceptors: 4 LogP: 6.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cc(ccc2C(F)(F)F)C(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1ccoc1
  • InChi: 1S/C32H30F6O8/c1-29-10-8-20-28(42)46-23(17-9-11-44-15-17)14-30(20,2)26(29)25(40)22(13-21(29)27(41)43-3)45-24(39)7-4-16-12-18(31(33,34)35)5-6-19(16)32(36,37)38/h4-7,9,11-12,15,20-23,26H,8,10,13-14H2,1-3H3/b7-4+/t20-,21-,22-,23-,26-,29-,30-/m0/s1
  • InChiKey: SUNSCRUZBUVEFH-ULSWFXIYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759

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
Brugia malayi Steroid receptor seven-up type 2 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.1366 0.4116
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0244 0.3319 1
Brugia malayi nuclear receptor NHR-88 0.0115 0.1132 0.341
Schistosoma mansoni RAR-like nuclear receptor 0.0244 0.3319 1
Brugia malayi nuclear receptor NHR-88 0.0244 0.3319 1
Echinococcus multilocularis FTZ F1 alpha 0.0244 0.3319 0.2466
Loa Loa (eye worm) nuclear receptor NHR-67 0.0115 0.1132 0.341
Brugia malayi Nuclear hormone receptor-like 1 0.0129 0.1366 0.4116
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0244 0.3319 1
Echinococcus granulosus FTZ F1 alpha 0.0244 0.3319 0.2466
Loa Loa (eye worm) hypothetical protein 0.0129 0.1366 0.4116
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0244 0.3319 0.2466
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0244 0.3319 0.2466
Echinococcus multilocularis ecdysone induced protein 78C 0.0244 0.3319 0.2466
Brugia malayi steroid hormone receptor 0.0244 0.3319 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0244 0.3319 0.2466
Loa Loa (eye worm) hypothetical protein 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0244 0.3319 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Brugia malayi nuclear receptor NHR-67 0.0115 0.1132 0.341
Brugia malayi ecdysone receptor 0.0115 0.1132 0.341
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0129 0.1366 0.0264
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0244 0.3319 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0115 0.1132 0.341
Brugia malayi nuclear hormone receptor 0.0244 0.3319 1
Brugia malayi hypothetical protein 0.0115 0.1132 0.341
Brugia malayi hypothetical protein 0.0129 0.1366 0.4116
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0244 0.3319 1
Brugia malayi orphan nuclear receptor NR2E1 0.0115 0.1132 0.341
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0244 0.3319 0.2466
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0244 0.3319 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Brugia malayi nuclear receptor RXR 0.0129 0.1366 0.4116
Brugia malayi nuclear receptor RXR 0.0115 0.1132 0.341
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Loa Loa (eye worm) hypothetical protein 0.0129 0.1366 0.4116
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0244 0.3319 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0244 0.3319 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0244 0.3319 0.2466
Brugia malayi conserved hypotetical protein 0.0115 0.1132 0.341
Onchocerca volvulus Bile acid receptor homolog 0.0244 0.3319 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0244 0.3319 1
Brugia malayi Nuclear hormone receptor E75 0.0115 0.1132 0.341
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Loa Loa (eye worm) hypothetical protein 0.0244 0.3319 1
Brugia malayi hypothetical protein 0.0115 0.1132 0.341
Schistosoma mansoni thyroid hormone receptor 0.0244 0.3319 1
Echinococcus granulosus ecdysone induced protein 78C 0.0244 0.3319 0.2466
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0244 0.3319 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0244 0.3319 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0244 0.3319 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0244 0.3319 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0244 0.3319 0.2466
Loa Loa (eye worm) hypothetical protein 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0244 0.3319 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0115 0.1132 0.341
Loa Loa (eye worm) nuclear hormone receptor 0.0115 0.1132 0.341
Loa Loa (eye worm) hypothetical protein 0.0244 0.3319 1
Brugia malayi Nuclear hormone receptor-like 1 0.0129 0.1366 0.4116
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0129 0.1366 0.1071
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0244 0.3319 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0244 0.3319 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0244 0.3319 0.2466
Schistosoma mansoni nuclear hormone receptor 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.1366 0.4116
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0129 0.1366 0.1071
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0244 0.3319 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Brugia malayi Nuclear hormone receptor E75 0.0115 0.1132 0.341
Loa Loa (eye worm) DR-78 0.0115 0.1132 0.341
Schistosoma mansoni retinoic acid receptor RXR 0.0244 0.3319 1
Brugia malayi hypothetical protein 0.0129 0.1366 0.4116
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0244 0.3319 1
Brugia malayi nuclear hormone receptor 0.0115 0.1132 0.341
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0244 0.3319 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.1366 0.4116
Onchocerca volvulus Protein ultraspiracle homolog 0.0244 0.3319 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0244 0.3319 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0244 0.3319 0.2466
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Schistosoma mansoni thyroid hormone receptor 0.0244 0.3319 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0244 0.3319 1
Brugia malayi tailless protein 0.0115 0.1132 0.341
Brugia malayi Nuclear hormone receptor-like 1 0.0244 0.3319 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0639 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0244 0.3319 1
Schistosoma mansoni coup transcription factor 0.0244 0.3319 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0244 0.3319 0.2466
Loa Loa (eye worm) hypothetical protein 0.0244 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1132 0.341
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0129 0.1366 0.0264
Echinococcus multilocularis thyroid hormone receptor alpha 0.0244 0.3319 0.2466
Brugia malayi ecdysteroid receptor 0.0244 0.3319 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0115 0.1132 0.341
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0244 0.3319 0.2466
Onchocerca volvulus 0.0244 0.3319 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0115 0.1132 0.341
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0244 0.3319 0.2466
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0244 0.3319 0.2466
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0129 0.1366 0.4116
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0244 0.3319 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0244 0.3319 0.2466
Loa Loa (eye worm) steroid hormone receptor 0.0244 0.3319 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1210 nM Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins ChEMBL. 25193297
Ki (binding) = 5871 nM Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay ChEMBL. 25193297
Ki (binding) > 10000 nM Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay ChEMBL. 25193297
Ki (binding) > 10000 nM Displacement of [3H]U69593 from kappa opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay ChEMBL. 25193297

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.

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