Detailed information for compound 1963477

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.499 | Formula: C25H26N4O3
  • H donors: 1 H acceptors: 3 LogP: 4.38 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1c1nn(c2c1ccc(n2)OCC(=O)N[C@H](c1ccc(cc1)C)C)C
  • InChi: 1S/C25H26N4O3/c1-16-9-11-18(12-10-16)17(2)26-22(30)15-32-23-14-13-20-24(28-29(3)25(20)27-23)19-7-5-6-8-21(19)31-4/h5-14,17H,15H2,1-4H3,(H,26,30)/t17-/m0/s1
  • InChiKey: REHNSFKMKFEDRD-KRWDZBQOSA-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 hypocretin (orexin) receptor 2 Starlite/ChEMBL No references
Homo sapiens hypocretin (orexin) receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis G protein coupled receptor 139 0.0128 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.8486 1
Schistosoma mansoni neuropeptide receptor 0.0128 1 1
Echinococcus multilocularis neuropeptide receptor 0.0128 1 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0038 0 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0103 0.7254 0.8549
Loa Loa (eye worm) hypothetical protein 0.009 0.5796 0.683
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0038 0 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0038 0 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0038 0 0.5
Echinococcus granulosus aminopeptidase N 0.0128 0.9944 0.9944
Trypanosoma cruzi aminopeptidase, putative 0.0038 0 0.5
Brugia malayi Peptidase family M1 containing protein 0.0128 0.9944 1
Entamoeba histolytica aminopeptidase, putative 0.0038 0 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0038 0 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0038 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0038 0 0.5
Onchocerca volvulus 0.0128 0.9944 1
Echinococcus multilocularis aminopeptidase N 0.0128 0.9944 0.9944
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0038 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0038 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 45 nM BindingDB_Patents: Radioligand Binding Assay II. For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 receptors, were washed with HEPES (10 mM, pH 7.5), scraped off the culture plates with the same buffer, and centrifuged at 4 C for 5 min at 2500 x g. The cell pellet was either stored at -80 C or used directly. Before the experiments, cell membranes were re-suspended in binding assay buffer (10 mM HEPES, 0.5% (w/v) bovine serum albumin, pH 7.5) by homogenisation with a Polytron homogeniser at 50 Hz for 20 s. In competition experiments, cell homogenates (150µ¿) were incubated in assay buffer (10 mM HEPES, pH 7.5, 0.5 % (w/v) bovine serum albumin, 5 mM MgCI2, 1 mMCaCI2, and tween 0.05%) for 1 h at room temperature with about 1 nM of the radioligand [3H]-SB649868, 66 Ci/mmole, 50 µ¿), and with various concentrations of compounds of the invention (50 µ¿) in triplicates. ChEMBL. No reference
Kd (binding) = 150 nM BindingDB_Patents: Radioligand Binding Assay II . For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 receptors, were washed with HEPES (10 mM, pH 7.5), scraped off the culture plates with the same buffer, and centrifuged at 4 C for 5 min at 2500 x g. The cell pellet was either stored at -80 C or used directly. Before the experiments, cell membranes were re-suspended in binding assay buffer (10 mM HEPES, 0.5% (w/v) bovine serum albumin, pH 7.5) by homogenisation with a Polytron homogeniser at 50 Hz for 20 s. In competition experiments, cell homogenates (150ul) were incubated in assay buffer (10 mM HEPES, pH 7.5, 0.5 % (w/v) bovine serum albumin, 5 mM MgCI2, 1 mMCaCI2, and tween 0.05%) for 1 h at room temperature with about 1 nM of the radioligand [3H]-SB649868, 66 Ci/mmole, 50 ul), and with various concentrations of compounds of the invention (50 ul) in triplicates. 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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