Detailed information for compound 1952516

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.592 | Formula: C26H38N2O3
  • H donors: 2 H acceptors: 2 LogP: 4.86 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H](CC(=O)N[C@@H]1CC[C@H](CC1)CCN1CCC(CC1)c1coc2c1cccc2)O
  • InChi: 1S/C26H38N2O3/c1-2-22(29)17-26(30)27-21-9-7-19(8-10-21)11-14-28-15-12-20(13-16-28)24-18-31-25-6-4-3-5-23(24)25/h3-6,18-22,29H,2,7-17H2,1H3,(H,27,30)/t19-,21-,22-/m0/s1
  • InChiKey: LKMYYERAFNDIAS-BVSLBCMMSA-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 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL No references
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
Loa Loa (eye worm) norepinephrine transporter 0.0209 0.5 0.5
Echinococcus multilocularis serotonin transporter 0.0209 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.5 0.5
Echinococcus granulosus serotonin transporter 0.0209 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.5 0.5
Loa Loa (eye worm) serotonin transporter b 0.0209 0.5 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0209 0.5 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0209 0.5 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0209 0.5 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0209 0.5 0.5
Onchocerca volvulus 0.0209 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.25 nM BindingDB_Patents: Radioligand Binding Assay. liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ul with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters. ChEMBL. No reference
Ki (binding) = 2.49 nM BindingDB_Patents: Radioligand Binding Assay. liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ul with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters. ChEMBL. No reference
Ki (binding) = 8.7 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 9.1 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 33.75 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 55.43 nM Radioligand Binding Assay BINDINGDB. 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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