Detailed information for compound 53310

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.554 | Formula: C27H33NO6
  • H donors: 2 H acceptors: 5 LogP: 2.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)OCc1ccc(cc1)CN1CCCCC1)C1CCCC1.OC(=O)C(=O)O
  • InChi: 1S/C25H31NO2.C2H2O4/c27-25(22-6-2-3-7-22)23-12-14-24(15-13-23)28-19-21-10-8-20(9-11-21)18-26-16-4-1-5-17-26;3-1(4)2(5)6/h8-15,22H,1-7,16-19H2;(H,3,4)(H,5,6)
  • InChiKey: WBUUCFXMYXIAKM-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
Cavia porcellus Histamine H3 receptor Starlite/ChEMBL References
Homo sapiens histamine receptor H3 Starlite/ChEMBL 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
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 386 aa 23.1 %
Echinococcus multilocularis neuropeptides capa receptor Histamine H3 receptor   445 aa 441 aa 20.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 412 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0126 0.0185 0.0185
Loa Loa (eye worm) glutamate receptor 0.0491 0.7673 0.7673
Echinococcus granulosus metabotropic glutamate receptor 2 0.0411 0.6039 0.5322
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0411 0.6039 0.5322
Onchocerca volvulus Matrilysin homolog 0.0117 0 0.5
Brugia malayi Matrixin family protein 0.0127 0.0216 0.0042
Brugia malayi metabotropic glutamate receptor type 2 0.0239 0.2512 0.3107
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0126 0.0185 0.0185
Schistosoma mansoni metabotropic glutamate receptor 0.0411 0.6039 0.5392
Onchocerca volvulus Matrix metalloproteinase homolog 0.0117 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.0185 0.0185
Brugia malayi Metabotropic glutamate receptor precursor. 0.0491 0.7673 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0558 0.9053 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0604 1 1
Loa Loa (eye worm) glutamate receptor 0.0193 0.1565 0.1565
Loa Loa (eye worm) matrixin family protein 0.0127 0.0216 0.0216
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0444 0.6726 0.8736
Loa Loa (eye worm) hypothetical protein 0.0604 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 2.8 mg kg-1 In vivo effects in mice against H3 receptor on N6-methylhistamine levels in brain (following oral dosing of compound) ChEMBL. 12672253
ED50 (functional) = 2.8 mg kg-1 In vivo effects in mice against H3 receptor on N6-methylhistamine levels in brain (following oral dosing of compound) ChEMBL. 12672253
Kd (binding) = 7.51 Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum ChEMBL. 12672253
Ki (binding) = 157 nM Displacement of [125I]-iodoproxyfan from human histamine H3 receptor expressing CHO cells ChEMBL. 12672253
Ki (binding) = 157 nM Displacement of [125I]-iodoproxyfan from human histamine H3 receptor expressing CHO cells ChEMBL. 12672253
pA2 (binding) = 7.51 Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum ChEMBL. 12672253

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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