Detailed information for compound 1959605

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.45 | Formula: C22H23N5O3
  • H donors: 1 H acceptors: 4 LogP: 3.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H](c1ccc(cc1)C)C)COc1cc(C)c2c(n1)n(C)nc2c1ncco1
  • InChi: 1S/C22H23N5O3/c1-13-5-7-16(8-6-13)15(3)24-17(28)12-30-18-11-14(2)19-20(22-23-9-10-29-22)26-27(4)21(19)25-18/h5-11,15H,12H2,1-4H3,(H,24,28)/t15-/m0/s1
  • InChiKey: KJJQPEHWLDKOCN-HNNXBMFYSA-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 1 Starlite/ChEMBL No references
Homo sapiens hypocretin (orexin) receptor 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Echinococcus granulosus neuropeptide receptor 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
Treponema pallidum heat shock protein 90 0.001 0.0207 0.5
Toxoplasma gondii heat shock protein 90, putative 0.0012 0.0411 0.5
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Trypanosoma cruzi heat shock protein 85, putative 0.0012 0.0411 1
Trypanosoma brucei heat shock protein, putative 0.0012 0.0411 0.5
Toxoplasma gondii heat shock protein HSP90 0.0012 0.0411 0.5
Trypanosoma brucei heat shock protein, putative 0.0012 0.0411 0.5
Echinococcus granulosus heat shock protein 90 0.0012 0.0411 0.0208
Trypanosoma brucei heat shock protein 90, putative 0.0012 0.0411 0.5
Trichomonas vaginalis heat shock protein, putative 0.001 0.0207 0.4732
Trypanosoma cruzi heat shock protein 85, putative 0.0012 0.0411 1
Trypanosoma brucei Heat shock protein 83, putative 0.0012 0.0411 0.5
Trichomonas vaginalis heat shock protein, putative 0.001 0.0207 0.4732
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Trypanosoma brucei heat shock protein, putative 0.0012 0.0411 0.5
Echinococcus multilocularis heat shock protein 0.0012 0.0411 0.0208
Echinococcus multilocularis G protein coupled receptor 139 0.0128 1 1
Trypanosoma brucei heat shock protein, putative 0.0012 0.0411 0.5
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.001 0.0207 0.5
Plasmodium vivax endoplasmin, putative 0.0012 0.0411 0.5
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Entamoeba histolytica heat shock protein 90, putative 0.0012 0.0411 0.5
Brugia malayi bZIP transcription factor family protein 0.0044 0.3062 1
Trypanosoma brucei heat shock protein, putative 0.0012 0.0411 0.5
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0012 0.0411 1
Plasmodium vivax heat shock protein 86, putative 0.0012 0.0411 0.5
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Echinococcus multilocularis jun protein 0.0044 0.3062 0.2916
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Plasmodium falciparum heat shock protein 90 0.0012 0.0411 1
Trichomonas vaginalis heat shock protein, putative 0.001 0.0207 0.4732
Trypanosoma cruzi Heat shock protein 83, putative 0.0012 0.0411 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0044 0.3062 0.2916
Trypanosoma brucei heat shock protein 90, putative 0.0012 0.0411 0.5
Onchocerca volvulus 0.0035 0.2278 0.5
Mycobacterium ulcerans heat shock protein 90 0.001 0.0207 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0012 0.0411 0.5
Trypanosoma brucei heat shock protein, putative 0.0012 0.0411 0.5
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Schistosoma mansoni hypothetical protein 0.0036 0.2378 0.2051
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0044 0.3062 0.2916
Trypanosoma brucei heat shock protein, putative 0.0012 0.0411 0.5
Echinococcus granulosus jun protein 0.0044 0.3062 0.2916
Trypanosoma cruzi heat shock protein 85, putative 0.001 0.0207 0.503
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.001 0.0207 0.5
Trypanosoma brucei heat shock protein, putative 0.0012 0.0411 0.5
Schistosoma mansoni neuropeptide receptor 0.0128 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.2962 1
Trichomonas vaginalis heat shock protein, putative 0.0012 0.0411 1
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Schistosoma mansoni jun-related protein 0.0036 0.2378 0.2051
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Trypanosoma cruzi heat shock protein 90, putative 0.0012 0.0411 1
Echinococcus multilocularis neuropeptide receptor 0.0128 1 1
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Trypanosoma cruzi heat shock protein 90, putative 0.001 0.0207 0.503
Leishmania major heat shock protein 83-1 0.0012 0.0411 1
Echinococcus granulosus heat shock protein 0.0012 0.0411 0.0208
Trypanosoma cruzi heat shock protein 85, putative 0.0012 0.0411 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.001 0.0207 0.5
Echinococcus multilocularis heat shock protein 90 0.0012 0.0411 0.0208
Brugia malayi hypothetical protein 0.0035 0.2278 0.7041

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 10 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) = 17 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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