Detailed information for compound 925834

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.386 | Formula: C20H21NO3
  • H donors: 2 H acceptors: 3 LogP: 4.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCn1cc(c2ccc(cc2)O)c(=O)c2c1cc(O)cc2)C
  • InChi: 1S/C20H21NO3/c1-13(2)9-10-21-12-18(14-3-5-15(22)6-4-14)20(24)17-8-7-16(23)11-19(17)21/h3-8,11-13,22-23H,9-10H2,1-2H3
  • InChiKey: GCCLXYLUUWWFPF-UHFFFAOYSA-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
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0043 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0043 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0043 0 0.5
Schistosoma mansoni amine GPCR 0.0043 0 0.5
Echinococcus granulosus G protein coupled receptor 139 0.0043 0 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0043 0 0.5
Echinococcus granulosus orexin receptor type 2 0.0043 0 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0043 0 0.5
Echinococcus granulosus serotonin receptor 0.0043 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0043 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0043 0 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0043 0 0.5
Schistosoma mansoni opsin-like receptor 0.0043 0 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus granulosus allatostatin A receptor 0.0043 0 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0043 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0043 0 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0043 0 0.5
Echinococcus multilocularis somatostatin receptor 0.0043 0 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0043 0 0.5
Echinococcus granulosus 7tm_1 domain containing protein 0.0043 0 0.5
Echinococcus granulosus fmrfamide receptor 0.0043 0 0.5
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0043 0 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.0043 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0043 0 0.5
Echinococcus multilocularis dro:myosuppressin receptor 0.0043 0 0.5
Echinococcus granulosus somatostatin receptor 0.0043 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0043 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0043 0 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Echinococcus multilocularis G-protein coupled receptor, putative 0.0043 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0043 0 0.5
Schistosoma mansoni amine GPCR 0.0043 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0043 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0043 0 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0043 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0043 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0043 0 0.5
Echinococcus multilocularis orexin receptor type 2 0.0043 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus granulosus sex peptide receptor 0.0043 0 0.5
Schistosoma mansoni amine GPCR 0.0043 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0043 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0043 0 0.5
Echinococcus granulosus hypothetical protein 0.0043 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0043 0 0.5
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0043 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0043 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0043 0 0.5
Schistosoma mansoni opsin-like receptor 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0043 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0043 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0043 0 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptide s receptor 0.0043 0 0.5
Schistosoma mansoni opsin-like receptor 0.0043 0 0.5
Echinococcus multilocularis allatostatin A receptor 0.0043 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0043 0 0.5
Schistosoma mansoni myosin xvIII 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Echinococcus granulosus g-protein coupled receptor 0.0043 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0043 0 0.5
Schistosoma mansoni histamine h1 receptor 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.7816 0.8662
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0043 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0043 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0043 0 0.5
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0043 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0043 0 0.5
Echinococcus multilocularis serotonin receptor 0.0043 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0043 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0043 0 0.5
Echinococcus multilocularis serotonin receptor 0.0043 0 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0 0.5
Schistosoma mansoni amine GPCR 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.7816 0.8662
Echinococcus multilocularis g protein coupled receptor 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.7816 0.8662
Echinococcus multilocularis fmrfamide receptor 0.0043 0 0.5
Schistosoma mansoni amine GPCR 0.0043 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0043 0 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0043 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Onchocerca volvulus 0.0094 0.8792 1
Echinococcus multilocularis neuropeptide s receptor 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0043 0 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0043 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0043 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0043 0 0.5
Echinococcus multilocularis sex peptide receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0043 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0043 0 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0043 0 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.9023 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0043 0 0.5
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0043 0 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Schistosoma mansoni adenoreceptor 0.0043 0 0.5
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0043 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0043 0 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0043 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0043 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0043 0 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.0043 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0043 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0043 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0043 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0043 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
%max (binding) < 10 % Displacement of [3H]-E2 from recombinant human ERalpha at 20 uM after 9 hrs by competitive binding assay relative to control ChEMBL. 25078314
%max (binding) = 13 % Transactivation of human ERalpha expressed in CV1 cells assessed as maximum activity at 20 uM after 24 hrs by luciferase reporter gene assay relative to 17beta-estradiol ChEMBL. 25078314
%max (binding) = 38.5 % Displacement of [3H]-E2 from recombinant human ERbeta at 20 uM after 9 hrs by competitive binding assay relative to control ChEMBL. 25078314
%max (binding) = 44.8 % Transactivation of human ERbeta expressed in CV1 cells assessed as maximum activity at 20 uM after 24 hrs by luciferase reporter gene assay relative to 17beta-estradiol ChEMBL. 25078314

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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