Detailed information for compound 925833

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.332 | Formula: C18H17NO3
  • H donors: 2 H acceptors: 3 LogP: 3.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1cc(c2ccc(cc2)O)c(=O)c2c1cc(O)cc2
  • InChi: 1S/C18H17NO3/c1-2-9-19-11-16(12-3-5-13(20)6-4-12)18(22)15-8-7-14(21)10-17(15)19/h3-8,10-11,20-21H,2,9H2,1H3
  • InChiKey: GMNKATLSKWMWQB-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
Schistosoma mansoni neuropeptide F-like receptor 0.0043 0 0.5
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0043 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0043 0 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 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
Loa Loa (eye worm) hypothetical protein 0.0089 0.7816 0.8662
Schistosoma mansoni histamine h1 receptor 0.0043 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0043 0 0.5
Echinococcus multilocularis serotonin receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.7816 0.8662
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
Echinococcus multilocularis fmrfamide receptor 0.0043 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.7816 0.8662
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0043 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0043 0 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.0043 0 0.5
Echinococcus multilocularis serotonin receptor 0.0043 0 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Echinococcus multilocularis alpha 1A adrenergic 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 rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0043 0 0.5
Onchocerca volvulus 0.0094 0.8792 1
Echinococcus multilocularis neuropeptide s 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
Echinococcus granulosus neuropeptide receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0043 0 0.5
Schistosoma mansoni peptide (allatostatin)-like 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
Schistosoma mansoni biogenic amine receptor 0.0043 0 0.5
Schistosoma mansoni adenoreceptor 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0043 0 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 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 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
Loa Loa (eye worm) hypothetical protein 0.0096 0.9023 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0043 0 0.5
Echinococcus multilocularis pyroglutamylated rfamide peptide 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 neuropeptide receptor 0.0043 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 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 peptide (FMRFamide/somatostatin)-like receptor 0.0043 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 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
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0043 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0043 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0043 0 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.0043 0 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0043 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus granulosus orexin receptor type 2 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 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
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0043 0 0.5
Echinococcus granulosus G protein coupled receptor 139 0.0043 0 0.5
Schistosoma mansoni amine GPCR 0.0043 0 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0043 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 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
Schistosoma mansoni biogenic amine 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 dro:myosuppressin receptor 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
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 multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0043 0 0.5
Echinococcus granulosus 7tm_1 domain containing protein 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 granulosus fmrfamide receptor 0.0043 0 0.5
Echinococcus granulosus somatostatin receptor 0.0043 0 0.5
Echinococcus multilocularis dro:myosuppressin receptor 0.0043 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0043 0 0.5
Echinococcus multilocularis G protein coupled receptor 139 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 granulosus biogenic amine 5HT 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
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0043 0 0.5
Schistosoma mansoni growth hormone secretagogue 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
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0043 0 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0043 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0043 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0043 0 0.5
Echinococcus granulosus hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 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
Echinococcus granulosus rhodopsin orphan GPCR 0.0043 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0043 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0043 0 0.5
Echinococcus multilocularis orexin receptor type 2 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 neuropeptide Y receptor 0.0043 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0043 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0043 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0043 0 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0 0.5
Schistosoma mansoni opsin-like receptor 0.0043 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0043 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0043 0 0.5
Schistosoma mansoni myosin xvIII 0.0043 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 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
Schistosoma mansoni hypothetical protein 0.0043 0 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0043 0 0.5
Schistosoma mansoni opsin-like receptor 0.0043 0 0.5
Echinococcus granulosus neuropeptide s receptor 0.0043 0 0.5
Echinococcus multilocularis allatostatin A 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) = 37.2 % 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) = 42.3 % 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) = 67 % 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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