Detailed information for compound 227108

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.576 | Formula: C26H36N2O2
  • H donors: 0 H acceptors: 1 LogP: 5.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C1CCc2c(C1)ccc(c2)CN(c1ccc(cc1)OC)C(=O)C)CCC
  • InChi: 1S/C26H36N2O2/c1-5-15-27(16-6-2)25-10-9-22-17-21(7-8-23(22)18-25)19-28(20(3)29)24-11-13-26(30-4)14-12-24/h7-8,11-14,17,25H,5-6,9-10,15-16,18-19H2,1-4H3
  • InChiKey: KRBRCRMUFRFNGT-UHFFFAOYSA-N  


Substructure search Similarity search

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 dopamine receptor D3 Starlite/ChEMBL No references
Homo sapiens dopamine receptor D2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0012 0 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0012 0 0.5
Echinococcus granulosus serotonin receptor 0.0012 0 0.5
Brugia malayi hypothetical protein 0.0012 0 0.5
Echinococcus granulosus sex peptide receptor 0.0012 0 0.5
Brugia malayi ORL1-like opioid receptor 0.0012 0 0.5
Echinococcus granulosus neuropeptide s receptor 0.0012 0 0.5
Echinococcus granulosus allatostatin A receptor 0.0012 0 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0012 0 0.5
Brugia malayi hypothetical protein 0.0012 0 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0012 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0012 0 0.5
Brugia malayi G protein-coupled receptor 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Brugia malayi Serotonin receptor 0.0012 0 0.5
Echinococcus granulosus fmrfamide receptor 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0012 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.5677 0.5677
Echinococcus granulosus rhodopsin orphan GPCR 0.0012 0 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0012 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0012 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0012 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0012 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0012 0 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0012 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.8858 0.8858
Onchocerca volvulus 0.0012 0 0.5
Brugia malayi sulfakinin receptor protein 0.0012 0 0.5
Brugia malayi hypothetical protein 0.0012 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0012 0 0.5
Brugia malayi Melatonin receptor type 1A 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Brugia malayi larval opioid receptor 0.0012 0 0.5
Echinococcus granulosus orexin receptor type 2 0.0012 0 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0012 0 0.5
Brugia malayi Dopamine receptor protein 1 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Brugia malayi Tachykinin-like peptides receptor 99D 0.0012 0 0.5
Brugia malayi hypothetical protein 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Brugia malayi hypothetical protein 0.0012 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0012 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0012 0 0.5
Brugia malayi AKH receptor 0.0012 0 0.5
Brugia malayi hypothetical protein 0.0012 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0012 0 0.5
Brugia malayi G protein-coupled receptor F59B2.13 0.0012 0 0.5
Brugia malayi hypothetical protein 0.0012 0 0.5
Brugia malayi hypothetical protein 0.0012 0 0.5
Brugia malayi Dopamine receptor protein 2 0.0012 0 0.5
Brugia malayi hypothetical protein 0.0012 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0012 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0012 0 0.5
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus G protein coupled receptor 139 0.0012 0 0.5
Brugia malayi Dopamine receptor 0.0012 0 0.5
Brugia malayi neuropeptide F receptor 0.0012 0 0.5
Brugia malayi RE15519p 0.0012 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0012 0 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0012 0 0.5
Echinococcus granulosus 7tm_1 domain containing protein 0.0012 0 0.5
Echinococcus granulosus hypothetical protein 0.0012 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus g-protein coupled receptor 0.0012 0 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.0012 0 0.5
Brugia malayi follicle stimulating hormone receptor 0.0012 0 0.5
Brugia malayi putative neuropeptide receptor 0.0012 0 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.0012 0 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0012 0 0.5
Brugia malayi Serotonin receptor 0.0012 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0012 0 0.5
Brugia malayi G-protein coupled receptor 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0012 0 0.5
Brugia malayi putative neuropeptide receptor NPR1 0.0012 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0012 0 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0035 0.5371 1
Brugia malayi hypothetical protein 0.0012 0 0.5
Brugia malayi GnHR receptor homolog 0.0012 0 0.5
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0012 0 0.5
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0012 0 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0054 0.9694 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0012 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0012 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0012 0 0.5
Brugia malayi neuropeptide F receptor 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus somatostatin receptor 0.0012 0 0.5
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0012 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0012 0 0.5
Brugia malayi G-protein coupled receptor 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.1 Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]-spiperone. ChEMBL. No reference
Ki (binding) = -6.2 Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]-spiperone. ChEMBL. No reference
Log Ki (binding) = 6.2 Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]-spiperone. ChEMBL. No reference
Log Ki (binding) = 8.1 Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]-spiperone. ChEMBL. No reference

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

No literature references available for this target.

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