Detailed information for compound 1963091

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.448 | Formula: C23H22F3N5O2
  • H donors: 0 H acceptors: 4 LogP: 4.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)C(=O)N1C2CCC1C(C2)COc1cccc(n1)C(F)(F)F)n1nccn1
  • InChi: 1S/C23H22F3N5O2/c1-14-5-7-19(31-27-9-10-28-31)17(11-14)22(32)30-16-6-8-18(30)15(12-16)13-33-21-4-2-3-20(29-21)23(24,25)26/h2-5,7,9-11,15-16,18H,6,8,12-13H2,1H3
  • InChiKey: OKJVNCJARKDFAG-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
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 G protein coupled receptor 139 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
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
Trypanosoma cruzi CYC2-like cyclin, putative 0.0082 0.1147 1
Trichomonas vaginalis CMGC family protein kinase 0.0069 0.0675 0.5889
Schistosoma mansoni cyclin B3 0.0132 0.2895 0.2381
Loa Loa (eye worm) hypothetical protein 0.0082 0.1147 0.0532
Trichomonas vaginalis CMGC family protein kinase 0.0069 0.0675 0.5889
Trichomonas vaginalis CMGC family protein kinase 0.0069 0.0675 0.5889
Brugia malayi hypothetical protein 0.0098 0.1703 0.4631
Loa Loa (eye worm) hypothetical protein 0.0205 0.549 0.5177
Loa Loa (eye worm) hypothetical protein 0.0082 0.1147 0.0532
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0069 0.0675 0.5
Trichomonas vaginalis cyclin A, putative 0.0082 0.1147 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0132 0.2895 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.1703 0.1127
Trypanosoma cruzi cyclin 6, putative 0.0082 0.1147 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0069 0.0675 0.0028
Leishmania major cyclin 0.0082 0.1147 1
Trichomonas vaginalis cyclins, putative 0.0082 0.1147 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0132 0.2895 0.2381
Loa Loa (eye worm) cyclin domain-containing protein 0.0132 0.2895 0.2402
Echinococcus multilocularis G protein coupled receptor 139 0.0139 0.3158 0.2662
Trichomonas vaginalis cyclin B, putative 0.0082 0.1147 1
Echinococcus granulosus cyclin B 0.0082 0.1147 0.0506
Schistosoma mansoni cyclin B 0.0082 0.1147 0.0506
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0205 0.549 0.5163
Loa Loa (eye worm) hypothetical protein 0.0332 1 1
Trichomonas vaginalis cyclins, putative 0.0082 0.1147 1
Trichomonas vaginalis cyclin B, putative 0.0082 0.1147 1
Trichomonas vaginalis cyclins, putative 0.0082 0.1147 1
Trypanosoma cruzi cyclin, putative 0.0082 0.1147 1
Echinococcus multilocularis neuropeptide receptor 0.0139 0.3158 0.2662
Echinococcus multilocularis serotonin receptor 0.0332 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0332 1 1
Trypanosoma brucei mitotic cyclin 6 0.0082 0.1147 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.1703 0.1127
Trichomonas vaginalis cyclin B, putative 0.0082 0.1147 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0082 0.1147 0.2124
Onchocerca volvulus 0.0082 0.1147 0.5
Trichomonas vaginalis cyclin B, putative 0.0082 0.1147 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0069 0.0675 0.0028
Echinococcus granulosus neuropeptide receptor 0.0139 0.3158 0.2662
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0082 0.1147 1
Echinococcus multilocularis cyclin B 0.0082 0.1147 0.0506
Loa Loa (eye worm) hypothetical protein 0.0332 1 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0205 0.549 0.5163
Schistosoma mansoni neuropeptide receptor 0.0139 0.3158 0.2662
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0069 0.0675 0.0028
Plasmodium falciparum protein kinase 5 0.0069 0.0675 0.5
Trypanosoma cruzi cyclin, putative 0.0082 0.1147 1
Entamoeba histolytica cyclin, putative 0.0082 0.1147 1
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0205 0.549 0.5163
Trichomonas vaginalis cyclins, putative 0.0082 0.1147 1
Plasmodium vivax protein kinase Crk2 0.0069 0.0675 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.0082 0.1147 0.2124
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0132 0.2895 0.2381
Giardia lamblia G2/mitotic-specific cyclin B 0.0082 0.1147 1
Echinococcus multilocularis serotonin receptor 0.0332 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 20 nM BindingDB_Patents: Radioligand Binding Assay. Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1x Pen/Strep, 1x sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1x Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1x with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C.), the supernatant was aspirated and the pellets frozen and stored at -800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. ChEMBL. No reference
Ki (binding) = 20 nM BindingDB_Patents: Radioligand Binding Assay. Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1x Pen/Strep, 1x sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1x Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1x with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C.), the supernatant was aspirated and the pellets frozen and stored at -800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. ChEMBL. No reference
Ki (binding) = 20 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 42 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 42 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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