Detailed information for compound 1963098

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.412 | Formula: C22H20FN3O2
  • H donors: 0 H acceptors: 3 LogP: 3.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(nc1)OCC1CC2N(C1CC2)C(=O)c1cccc2c1nccc2
  • InChi: 1S/C22H20FN3O2/c23-16-6-9-20(25-12-16)28-13-15-11-17-7-8-19(15)26(17)22(27)18-5-1-3-14-4-2-10-24-21(14)18/h1-6,9-10,12,15,17,19H,7-8,11,13H2
  • InChiKey: RHTRJHAOUGVNFK-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
Schistosoma mansoni 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
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
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
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0085 0.1326 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0162 0.2975 0.2975
Brugia malayi Probable ClpP-like protease 0.0085 0.1326 0.1326
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0085 0.1326 1
Brugia malayi Latrophilin receptor protein 2 0.0155 0.2815 0.2815
Plasmodium falciparum ataxin-2 like protein, putative 0.0037 0.028 0.1308
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.1326 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0334 0.6675 0.6675
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0069 0.0972 0.2639
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0085 0.1326 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0155 0.2815 0.9413
Loa Loa (eye worm) hypothetical protein 0.0489 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0069 0.0972 0.7057
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0085 0.1326 0.3941
Loa Loa (eye worm) hypothetical protein 0.0112 0.1905 0.1694
Echinococcus granulosus GPCR family 2 0.0155 0.2815 0.9413
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0069 0.0972 0.2639
Echinococcus granulosus kinesin family 1 0.0151 0.2725 0.9081
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0162 0.2975 1
Loa Loa (eye worm) glutaminase 0.0161 0.294 0.2756
Loa Loa (eye worm) glutaminase 2 0.0161 0.294 0.2756
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0085 0.1326 0.3941
Schistosoma mansoni peptidase Clp (S14 family) 0.0085 0.1326 0.167
Schistosoma mansoni neuropeptide receptor 0.0128 0.2246 0.3102
Brugia malayi hypothetical protein 0.0166 0.3055 0.3055
Schistosoma mansoni glutaminase 0.0161 0.294 0.4183
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0162 0.2975 0.4238
Schistosoma mansoni hypothetical protein 0.0131 0.2305 0.3194
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0069 0.0972 0.7057
Echinococcus multilocularis kinesin family 1 0.0151 0.2725 0.9081
Toxoplasma gondii LsmAD domain-containing protein 0.0037 0.028 0.1308
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.1326 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0069 0.0972 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0155 0.2815 0.2628
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0069 0.0972 0.1119
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0069 0.0972 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.3055 0.2875
Plasmodium vivax ataxin-2 like protein, putative 0.0037 0.028 0.1308
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0069 0.0972 0.7057
Loa Loa (eye worm) hypothetical protein 0.0085 0.1326 0.11
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0155 0.2815 0.9413
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0069 0.0972 0.2639
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0069 0.0972 1
Schistosoma mansoni hypothetical protein 0.0155 0.2815 0.3989
Mycobacterium ulcerans glutaminase 0.0161 0.294 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0162 0.2975 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.028 0.0027
Brugia malayi RNA binding protein 0.0036 0.0254 0.0254
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0162 0.2975 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0252 0.4899 0.4766
Echinococcus granulosus neuropeptide receptor 0.0128 0.2246 0.7319
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0162 0.2975 1
Schistosoma mansoni hypothetical protein 0.0155 0.2815 0.3989
Brugia malayi Calcitonin receptor-like protein seb-1 0.0489 1 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0085 0.1326 1
Brugia malayi MH2 domain containing protein 0.0252 0.4899 0.4899
Schistosoma mansoni hypothetical protein 0.0334 0.6675 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0085 0.1326 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0069 0.0972 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0085 0.1326 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0069 0.0972 1
Toxoplasma gondii isocitrate dehydrogenase 0.0069 0.0972 0.7057
Schistosoma mansoni hypothetical protein 0.0155 0.2815 0.3989
Brugia malayi glutaminase DH11.1 0.0161 0.294 0.294
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0155 0.2815 0.9413
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.0694 0.4744
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0489 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0069 0.0972 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0134 0.236 0.2161
Loa Loa (eye worm) hypothetical protein 0.0155 0.2815 0.2628
Brugia malayi Pax transcription factor protein 2 0.0134 0.236 0.236
Loa Loa (eye worm) hypothetical protein 0.0334 0.6675 0.6588
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.0694 0.1616
Brugia malayi Isocitrate dehydrogenase 0.0069 0.0972 0.0972
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0155 0.2815 0.9413
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0085 0.1326 1
Echinococcus multilocularis GPCR, family 2 0.0155 0.2815 0.9413
Onchocerca volvulus 0.0166 0.3055 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0069 0.0972 0.2639
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0162 0.2975 0.2792
Brugia malayi hypothetical protein 0.0037 0.028 0.028
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0162 0.2975 0.4238
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.0694 0.1616
Loa Loa (eye worm) isocitrate dehydrogenase 0.0069 0.0972 0.0737
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0155 0.2815 0.2815
Echinococcus multilocularis neuropeptide receptor 0.0128 0.2246 0.7319
Echinococcus multilocularis isocitrate dehydrogenase 0.0069 0.0972 0.2639
Brugia malayi isocitrate dehydrogenase 0.0069 0.0972 0.0972
Schistosoma mansoni hypothetical protein 0.0155 0.2815 0.3989
Echinococcus multilocularis G protein coupled receptor 139 0.0128 0.2246 0.7319
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0069 0.0972 0.2639
Loa Loa (eye worm) hypothetical protein 0.0112 0.1905 0.1694
Brugia malayi RNA recognition motif domain containing protein 0.0036 0.0254 0.0254
Brugia malayi hypothetical protein 0.0112 0.1905 0.1905
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0162 0.2975 0.4238
Loa Loa (eye worm) transcription factor SMAD2 0.0252 0.4899 0.4766
Trichomonas vaginalis glutaminase, putative 0.0161 0.294 0.5
Brugia malayi TAR-binding protein 0.0036 0.0254 0.0254
Plasmodium falciparum ataxin-2 like protein, putative 0.0037 0.028 0.1308
Schistosoma mansoni eyes absent homolog 0.0112 0.1905 0.2572

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 322 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) = 322 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) = 322 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 1500 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 1500 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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