Detailed information for compound 1959596

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.889 | Formula: C24H20ClF3N4O2
  • H donors: 1 H acceptors: 3 LogP: 5.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H](c1ccccc1)C)COc1nc2n(C)nc(c2c(c1)C(F)(F)F)c1cccc(c1)Cl
  • InChi: 1S/C24H20ClF3N4O2/c1-14(15-7-4-3-5-8-15)29-19(33)13-34-20-12-18(24(26,27)28)21-22(31-32(2)23(21)30-20)16-9-6-10-17(25)11-16/h3-12,14H,13H2,1-2H3,(H,29,33)/t14-/m0/s1
  • InChiKey: BGWNIXVFBMYDPG-AWEZNQCLSA-N  

Network

Hover on a compound node to display the structore

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
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
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma mansoni 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
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Brugia malayi bZIP transcription factor family protein 0.004 0.2775 1
Trypanosoma brucei heat shock protein, putative 0.0011 0.0372 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0011 0.0372 0.5
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0011 0.0372 1
Plasmodium vivax heat shock protein 86, putative 0.0011 0.0372 0.5
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Echinococcus multilocularis G protein coupled receptor 139 0.0128 1 1
Echinococcus multilocularis heat shock protein 0.0011 0.0372 0.0188
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Trypanosoma brucei heat shock protein, putative 0.0011 0.0372 0.5
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0009 0.0187 0.5
Plasmodium vivax endoplasmin, putative 0.0011 0.0372 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0011 0.0372 1
Trypanosoma brucei heat shock protein 90, putative 0.0011 0.0372 0.5
Trichomonas vaginalis heat shock protein, putative 0.0009 0.0187 0.4732
Trypanosoma brucei heat shock protein, putative 0.0011 0.0372 0.5
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Trichomonas vaginalis heat shock protein, putative 0.0009 0.0187 0.4732
Trypanosoma brucei Heat shock protein 83, putative 0.0011 0.0372 0.5
Toxoplasma gondii heat shock protein HSP90 0.0011 0.0372 0.5
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Trypanosoma brucei heat shock protein, putative 0.0011 0.0372 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0011 0.0372 1
Treponema pallidum heat shock protein 90 0.0009 0.0187 0.5
Toxoplasma gondii heat shock protein 90, putative 0.0011 0.0372 0.5
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Echinococcus granulosus heat shock protein 90 0.0011 0.0372 0.0188
Trypanosoma brucei heat shock protein, putative 0.0011 0.0372 0.5
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Echinococcus multilocularis neuropeptide receptor 0.0128 1 1
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Trypanosoma cruzi heat shock protein 90, putative 0.0011 0.0372 1
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Schistosoma mansoni jun-related protein 0.0033 0.2155 0.1851
Trypanosoma cruzi heat shock protein 85, putative 0.0011 0.0372 1
Brugia malayi hypothetical protein 0.0032 0.2064 0.7041
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0009 0.0187 0.5
Echinococcus multilocularis heat shock protein 90 0.0011 0.0372 0.0188
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Echinococcus granulosus heat shock protein 0.0011 0.0372 0.0188
Trypanosoma cruzi heat shock protein 90, putative 0.0009 0.0187 0.503
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Trypanosoma cruzi heat shock protein 85, putative 0.0009 0.0187 0.503
Trypanosoma brucei heat shock protein, putative 0.0011 0.0372 0.5
Echinococcus granulosus jun protein 0.004 0.2775 0.2637
Trichomonas vaginalis heat shock protein, putative 0.0011 0.0372 1
Schistosoma mansoni neuropeptide receptor 0.0128 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.2684 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0009 0.0187 0.5
Trypanosoma brucei heat shock protein, putative 0.0011 0.0372 0.5
Trypanosoma brucei heat shock protein, putative 0.0011 0.0372 0.5
Onchocerca volvulus 0.0032 0.2064 0.5
Mycobacterium ulcerans heat shock protein 90 0.0009 0.0187 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0011 0.0372 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.004 0.2775 0.2637
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Schistosoma mansoni hypothetical protein 0.0033 0.2155 0.1851
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Leishmania major heat shock protein 83-1 0.0011 0.0372 1
Echinococcus multilocularis jun protein 0.004 0.2775 0.2637
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.004 0.2775 0.2637
Trypanosoma brucei heat shock protein 90, putative 0.0011 0.0372 0.5
Plasmodium falciparum heat shock protein 90 0.0011 0.0372 1
Trichomonas vaginalis heat shock protein, putative 0.0009 0.0187 0.4732
Trypanosoma cruzi Heat shock protein 83, putative 0.0011 0.0372 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 114 nM BindingDB_Patents: Radioligand Binding Assay I. 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 100 pM of the radioligand ([125l]orexin A, 2100 Ci/mmole, 50 µ¿), and with various concentrations of compounds of the invention (50 µ¿) in triplicates. ChEMBL. No reference
Kd (binding) = 477 nM BindingDB_Patents: Radioligand Binding Assay I . 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 100 pM of the radioligand ([125l]orexin A, 2100 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.