Detailed information for compound 990675

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.502 | Formula: C23H31FN2O4
  • H donors: 1 H acceptors: 1 LogP: 4.14 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OCCN(Cc2ccc(cc2)F)CC(=O)NCC(C)C)ccc1OC
  • InChi: 1S/C23H31FN2O4/c1-17(2)14-25-23(27)16-26(15-18-5-7-19(24)8-6-18)11-12-30-20-9-10-21(28-3)22(13-20)29-4/h5-10,13,17H,11-12,14-16H2,1-4H3,(H,25,27)
  • InChiKey: QWSXRCNRONNHQX-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis G protein coupled receptor 139 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 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
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0033 0.0251 0.0551
Giardia lamblia Grp94/Hsp90 0.0157 0.3266 0.7443
Plasmodium falciparum heat shock protein 90, putative 0.0081 0.1417 0.2588
Echinococcus granulosus heat shock protein 90 0.0157 0.3266 0.3266
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Trichomonas vaginalis heat shock protein, putative 0.0157 0.3266 0.7703
Trypanosoma brucei heat shock protein, putative 0.0198 0.4239 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.004 0.0432 0.0432
Trypanosoma cruzi heat shock protein 85, putative 0.0198 0.4239 1
Schistosoma mansoni heat shock protein 0.0198 0.4239 1
Trichomonas vaginalis endoplasmin, putative 0.0121 0.2391 0.564
Loa Loa (eye worm) TOPoisomerase family member 0.004 0.0432 0.0949
Trypanosoma brucei heat shock protein, putative 0.0198 0.4239 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.004 0.0432 0.102
Trypanosoma cruzi heat shock protein 85, putative 0.0157 0.3266 0.7443
Entamoeba histolytica heat shock protein 90, putative 0.0198 0.4239 1
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.4557 1
Trypanosoma brucei heat shock protein, putative 0.0198 0.4239 1
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Plasmodium falciparum heat shock protein 90, putative 0.0081 0.1417 0.2588
Trichomonas vaginalis heat shock protein, putative 0.0081 0.1417 0.3344
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.004 0.0432 0.0949
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0033 0.0251 0.0251
Schistosoma mansoni endoplasmin 0.0198 0.4239 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0157 0.3266 1
Trypanosoma brucei heat shock protein, putative 0.0198 0.4239 1
Schistosoma mansoni regulator of G protein signaling 0.0033 0.0251 0.0592
Toxoplasma gondii Hsp90 domain-containing protein 0.0081 0.1417 0.2588
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0157 0.3266 1
Trypanosoma brucei heat shock protein 90, putative 0.0198 0.4239 1
Trypanosoma cruzi heat shock protein 85, putative 0.0198 0.4239 1
Plasmodium vivax endoplasmin, putative 0.0198 0.4239 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.004 0.0432 0.5
Brugia malayi regulator of G-protein signaling egl-10 0.0033 0.0251 0.0551
Trypanosoma brucei Heat shock protein 83, putative 0.0198 0.4239 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0157 0.3266 0.7443
Trichomonas vaginalis heat shock protein, putative 0.0121 0.2391 0.564
Schistosoma mansoni DNA topoisomerase II 0.004 0.0432 0.102
Echinococcus multilocularis expressed protein 0.0436 1 1
Trypanosoma cruzi heat shock protein, putative 0.0081 0.1417 0.2588
Schistosoma mansoni endoplasmin 0.0198 0.4239 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0198 0.4239 1
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Loa Loa (eye worm) endoplasmin 0.0198 0.4239 0.9303
Trypanosoma brucei heat shock protein 90, putative 0.0198 0.4239 1
Mycobacterium ulcerans heat shock protein 90 0.0157 0.3266 1
Treponema pallidum heat shock protein 90 0.0157 0.3266 1
Toxoplasma gondii heat shock protein HSP90 0.0198 0.4239 1
Trichomonas vaginalis heat shock protein, putative 0.0198 0.4239 1
Schistosoma mansoni heat shock protein 0.0081 0.1417 0.3344
Echinococcus multilocularis regulator of G protein signaling 7 0.0033 0.0251 0.0251
Trypanosoma brucei heat shock protein 84, putative 0.0081 0.1417 0.2588
Echinococcus multilocularis heat shock protein 0.0198 0.4239 0.4239
Echinococcus multilocularis heat shock protein 90 0.0157 0.3266 0.3266
Loa Loa (eye worm) hypothetical protein 0.004 0.0432 0.0949
Trypanosoma cruzi heat shock protein 90, putative 0.0117 0.228 0.4855
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Brugia malayi heat shock protein 90 0.0198 0.4239 0.9303
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0081 0.1417 0.3344
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Brugia malayi Hsp90 protein 0.0081 0.1417 0.3111
Echinococcus granulosus DNA topoisomerase 2 alpha 0.004 0.0432 0.0432
Brugia malayi kinase, mitochondrial precursor 0.004 0.0432 0.0949
Loa Loa (eye worm) heat shock protein 90 0.0198 0.4239 0.9303
Brugia malayi N-terminal motif family protein 0.0211 0.4557 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0198 0.4239 1
Trypanosoma brucei heat shock protein, putative 0.0198 0.4239 1
Schistosoma mansoni heat shock protein 0.0198 0.4239 1
Trichomonas vaginalis receptor histidine kinase, putative 0.004 0.0432 0.102
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.004 0.0432 0.102
Echinococcus granulosus endoplasmin 0.0157 0.3266 0.3266
Trichomonas vaginalis receptor histidine kinase, putative 0.004 0.0432 0.102
Echinococcus granulosus neuropeptide receptor 0.0125 0.2493 0.2493
Entamoeba histolytica heat shock protein 90, putative 0.0198 0.4239 1
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0081 0.1417 0.1417
Trypanosoma brucei heat shock protein, putative 0.0198 0.4239 1
Echinococcus multilocularis G protein coupled receptor 139 0.0125 0.2493 0.2493
Loa Loa (eye worm) heat shock protein 75 0.0081 0.1417 0.3111
Trypanosoma brucei heat shock protein, putative 0.0198 0.4239 1
Trichomonas vaginalis sensor histidine kinase, putative 0.004 0.0432 0.102
Loa Loa (eye worm) hypothetical protein 0.004 0.0432 0.0949
Schistosoma mansoni pyruvate dehydrogenase 0.004 0.0432 0.102
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.004 0.0432 0.102
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0081 0.1417 0.1417
Chlamydia trachomatis DNA gyrase subunit B 0.004 0.0432 0.5
Leishmania major heat shock protein, putative 0.0081 0.1417 0.2588
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0081 0.1417 0.2389
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.004 0.0432 0.0432
Brugia malayi Probable DNA topoisomerase II 0.004 0.0432 0.0949
Echinococcus granulosus regulator of G protein signaling 7 0.0033 0.0251 0.0251
Plasmodium falciparum heat shock protein 90 0.0198 0.4239 1
Trichomonas vaginalis heat shock protein, putative 0.0157 0.3266 0.7703
Echinococcus granulosus heat shock protein 0.0198 0.4239 0.4239
Plasmodium vivax heat shock protein 86, putative 0.0198 0.4239 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0211 0.4557 1
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.004 0.0432 0.102
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.004 0.0432 0.0432
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Echinococcus granulosus heat shock protein 90 0.0198 0.4239 0.4239
Trypanosoma cruzi heat shock protein 90, putative 0.0157 0.3266 0.7443
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0033 0.0251 0.0551
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Schistosoma mansoni neuropeptide receptor 0.0125 0.2493 0.588
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0157 0.3266 0.7443
Toxoplasma gondii heat shock protein 90, putative 0.0198 0.4239 1
Echinococcus multilocularis neuropeptide receptor 0.0125 0.2493 0.2493
Trypanosoma cruzi heat shock protein 85, putative 0.0198 0.4239 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.004 0.0432 0.0432
Entamoeba histolytica DNA topoisomerase II, putative 0.004 0.0432 0.102
Echinococcus multilocularis endoplasmin 0.0157 0.3266 0.3266
Brugia malayi DNA topoisomerase II, alpha isozyme 0.004 0.0432 0.0949
Schistosoma mansoni z-protein (S1r protein) 0.0033 0.0251 0.0592
Trypanosoma cruzi heat shock protein 90, putative 0.0198 0.4239 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0157 0.3266 0.3266
Toxoplasma gondii heat shock protein 75, putative 0.0081 0.1417 0.2588
Plasmodium falciparum endoplasmin, putative 0.0121 0.2391 0.5145
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Plasmodium vivax heat shock protein 90, putative 0.0081 0.1417 0.2588
Plasmodium vivax heat shock protein, putative 0.0081 0.1417 0.2588
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.004 0.0432 0.102
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0157 0.3266 1
Chlamydia trachomatis DNA gyrase subunit B 0.004 0.0432 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0033 0.0251 0.0251
Echinococcus multilocularis heat shock protein 90 0.0198 0.4239 0.4239
Loa Loa (eye worm) hypothetical protein 0.004 0.0432 0.0949
Brugia malayi Endoplasmin precursor 0.0198 0.4239 0.9303
Trypanosoma brucei heat shock protein, putative 0.0198 0.4239 1
Leishmania major heat shock protein 83-1 0.0198 0.4239 1
Trichomonas vaginalis heat shock protein, putative 0.0157 0.3266 0.7703
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.004 0.0432 0.102

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of ATP-stimulated calcium release by FLIPR assay ChEMBL. 18815029
Activity (functional) Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as effect on human orexin-A-stimulated calcium release by FLIPR assay ChEMBL. 18815029
IC50 (functional) = 6.25 Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay ChEMBL. 18815029

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.

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