Detailed information for compound 434673

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.655 | Formula: C32H38N2O4
  • H donors: 1 H acceptors: 1 LogP: 4.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c3c1O[C@H]1[C@]43CCN(C(C2)[C@@]24CC[C@@]1(OC)[C@H](C2)CNC(=O)/C=C\c1ccc(cc1)C)C
  • InChi: 1S/C32H38N2O4/c1-20-5-7-21(8-6-20)9-12-26(35)33-19-23-18-30-13-14-32(23,37-4)29-31(30)15-16-34(2)25(30)17-22-10-11-24(36-3)28(38-29)27(22)31/h5-12,23,25,29H,13-19H2,1-4H3,(H,33,35)/b12-9+/t23-,25?,29-,30-,31+,32+/m1/s1
  • InChiKey: FLLNTYIXKCHHQH-DSPOOSIHSA-N  

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
Brugia malayi nuclear hormone receptor family member odr-7 0.0225 0.3185 0.4244
Schistosoma mansoni thyroid hormone receptor 0.0477 0.7386 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0225 0.3185 0.4244
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0477 0.7386 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0043 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0225 0.3185 0.3125
Brugia malayi nuclear receptor RXR 0.0252 0.3634 0.486
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0477 0.7386 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0477 0.7386 0.7364
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0477 0.7386 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0477 0.7386 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0225 0.3185 0.3125
Schistosoma mansoni steroid hormone receptor ad4bp 0.0477 0.7386 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0477 0.7386 1
Schistosoma mansoni RAR-like nuclear receptor 0.0477 0.7386 1
Brugia malayi nuclear hormone receptor 0.0225 0.3185 0.4244
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0477 0.7386 0.7364
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0225 0.3185 0.4196
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0252 0.3634 0.4818
Schistosoma mansoni coup transcription factor 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0252 0.3634 0.4921
Brugia malayi nuclear hormone receptor 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0477 0.7386 1
Schistosoma mansoni nuclear hormone receptor 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0477 0.7386 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0477 0.7386 1
Brugia malayi tailless protein 0.0225 0.3185 0.4244
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0477 0.7386 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0477 0.7386 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0477 0.7386 0.7364
Echinococcus multilocularis nuclear receptor nhr 48 0.0225 0.3185 0.3125
Echinococcus multilocularis thyroid hormone receptor alpha 0.0477 0.7386 0.7364
Echinococcus granulosus Nuclear hormone receptor HR96 0.0225 0.3185 0.3125
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0477 0.7386 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0477 0.7386 1
Brugia malayi Nuclear hormone receptor-like 1 0.0252 0.3634 0.486
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0252 0.3634 0.4921
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Brugia malayi ecdysteroid receptor 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0477 0.7386 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0477 0.7386 0.7364
Loa Loa (eye worm) hypothetical protein 0.0477 0.7386 1
Brugia malayi nuclear receptor NHR-67 0.0225 0.3185 0.4244
Schistosoma mansoni nuclear hormone receptor 0.0225 0.3185 0.4196
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0477 0.7386 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0043 0.5
Brugia malayi hypothetical protein 0.0252 0.3634 0.486
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0477 0.7386 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0477 0.7386 1
Brugia malayi hypothetical protein 0.0252 0.3634 0.486
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0225 0.3185 0.4311
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0225 0.3185 0.3125
Loa Loa (eye worm) hypothetical protein 0.0252 0.3634 0.4921
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0225 0.3185 0.4196
Loa Loa (eye worm) DR-78 0.0225 0.3185 0.4311
Brugia malayi Steroid receptor seven-up type 2 0.0477 0.7386 1
Brugia malayi Nuclear hormone receptor-like 1 0.0252 0.3634 0.486
Echinococcus granulosus nuclear receptor nhr 48 0.0225 0.3185 0.3125
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Brugia malayi orphan nuclear receptor NR2E1 0.0225 0.3185 0.4244
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0225 0.3185 0.3125
Echinococcus multilocularis FTZ F1 alpha 0.0477 0.7386 0.7364
Loa Loa (eye worm) hypothetical protein 0.0252 0.3634 0.4921
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0477 0.7386 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0477 0.7386 0.7364
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0477 0.7386 0.7364
Loa Loa (eye worm) hypothetical protein 0.0477 0.7386 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0086 0.0117
Loa Loa (eye worm) hypothetical protein 0.0252 0.3634 0.4921
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0252 0.3634 0.3579
Onchocerca volvulus Bile acid receptor homolog 0.0477 0.7386 1
Brugia malayi Nuclear hormone receptor-like 1 0.0477 0.7386 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0477 0.7386 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0477 0.7386 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0477 0.7386 0.7364
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0477 0.7386 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0477 0.7386 1
Echinococcus granulosus FTZ F1 alpha 0.0477 0.7386 0.7364
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Brugia malayi steroid hormone receptor 0.0477 0.7386 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0477 0.7386 1
Schistosoma mansoni zinc finger protein 0.0225 0.3185 0.4196
Brugia malayi Nuclear hormone receptor E75 0.0225 0.3185 0.4244
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0252 0.3634 0.4818
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0477 0.7386 0.7364
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0477 0.7386 0.7364
Schistosoma mansoni nuclear receptor 0.0225 0.3185 0.4196
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0477 0.7386 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0477 0.7386 0.7364
Echinococcus granulosus ecdysone induced protein 78C 0.0477 0.7386 0.7364
Schistosoma mansoni retinoic acid receptor RXR 0.0477 0.7386 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0225 0.3185 0.3125
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0477 0.7386 0.7364
Brugia malayi Nuclear hormone receptor E75 0.0225 0.3185 0.4244
Schistosoma mansoni nuclear receptor nhr-48 0.0225 0.3185 0.4196
Brugia malayi conserved hypotetical protein 0.0225 0.3185 0.4244
Brugia malayi nuclear receptor NHR-88 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0252 0.3634 0.3579
Loa Loa (eye worm) hypothetical protein 0.0252 0.3634 0.4921
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0477 0.7386 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0225 0.3185 0.3125
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0225 0.3185 0.3125
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0477 0.7386 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0477 0.7386 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0477 0.7386 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0225 0.3185 0.4311
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Brugia malayi nuclear hormone receptor family member nhr-6 0.0225 0.3185 0.4244
Brugia malayi nuclear receptor NHR-88 0.0225 0.3185 0.4244
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0477 0.7386 0.7364
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0225 0.3185 0.3125
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0477 0.7386 1
Onchocerca volvulus 0.0477 0.7386 1
Brugia malayi hypothetical protein 0.0225 0.3185 0.4244
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0225 0.3185 0.3125
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Onchocerca volvulus Protein ultraspiracle homolog 0.0477 0.7386 1
Brugia malayi nuclear receptor RXR 0.0225 0.3185 0.4244
Brugia malayi hypothetical protein 0.0225 0.3185 0.4244
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0477 0.7386 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0477 0.7386 0.7364
Brugia malayi ecdysone receptor 0.0225 0.3185 0.4244
Schistosoma mansoni nuclear receptor 0.0225 0.3185 0.4196
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 1 1
Schistosoma mansoni thyroid hormone receptor 0.0477 0.7386 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.3185 0.4311
Schistosoma mansoni nuclear hormone receptor 0.0225 0.3185 0.4196
Loa Loa (eye worm) steroid hormone receptor 0.0477 0.7386 1
Loa Loa (eye worm) nuclear hormone receptor 0.0225 0.3185 0.4311
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0477 0.7386 0.7364

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 27 % Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding relative to U69593 ChEMBL. 17887741
EC50 (functional) 0 Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding ChEMBL. 17887741
EC50 (functional) = 290 nM Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding ChEMBL. 17887741
Ke (functional) = 47.4 nM Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as effect on [35S]GTPgammaS binding ChEMBL. 17887741
Ki (binding) = 11.8 nM Displacement of [3H]DAMGO from human cloned mu opioid receptor ChEMBL. 17887741
Ki (binding) = 159 nM Displacement of [3H]U69593 from human cloned kappa opioid receptor ChEMBL. 17887741
Ki (binding) = 246 nM Displacement of [3H]DPDPE from human cloned delta opioid receptor ChEMBL. 17887741

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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