Detailed information for compound 1510043

Basic information

Technical information
  • TDR Targets ID: 1510043
  • Name: N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-tr ifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1 ,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d] [1,3]oxazine-4,4'-piperidine]-1'-carboxamide
  • MW: 590.544 | Formula: C28H27F5N6O3
  • H donors: 2 H acceptors: 4 LogP: 3.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1Nc2ncccc2C2(O1)CCN(CC2)C(=O)N[C@@H]1CC[C@H](Cn2c1ncc2CC(F)(F)F)c1cccc(c1F)F
  • InChi: 1S/C28H27F5N6O3/c29-20-5-1-3-18(22(20)30)16-6-7-21(24-35-14-17(39(24)15-16)13-28(31,32)33)36-25(40)38-11-8-27(9-12-38)19-4-2-10-34-23(19)37-26(41)42-27/h1-5,10,14,16,21H,6-9,11-13,15H2,(H,36,40)(H,34,37,41)/t16-,21-/m1/s1
  • InChiKey: FTBFNPPRRNOXIX-IIBYNOLFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxo-spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
  • N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxo-1'-spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]carboxamide
  • N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-keto-spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens calcitonin receptor-like Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c calcitonin receptor-like 461 aa 434 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.267 0.267
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2017 0.2017
Loa Loa (eye worm) hypothetical protein 0.006 0.267 0.267
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1786 0.1786
Schistosoma mansoni hypothetical protein 0.0041 0.1595 0.1595
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1786 0.1786
Echinococcus granulosus GPCR family 2 0.0019 0.0347 0.0347
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1621 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0347 0.0347
Entamoeba histolytica fructokinase, putative 0.0022 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1595 0.1595
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.267 0.267
Entamoeba histolytica kinase, PfkB family 0.0022 0.0494 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0347 0.0347
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0022 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0494 0.0494
Schistosoma mansoni hypothetical protein 0.0019 0.0347 0.0347
Schistosoma mansoni hypothetical protein 0.0019 0.0347 0.0347
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1786 0.1786
Echinococcus multilocularis ribokinase 0.0022 0.0494 0.0494
Entamoeba histolytica ribokinase, putative 0.0022 0.0494 0.5
Onchocerca volvulus 0.0168 0.8777 1
Schistosoma mansoni ribokinase 0.0022 0.0494 0.0494
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0347 0.0347
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0022 0.0494 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0347 0.0347
Giardia lamblia Ribokinase 0.0022 0.0494 0.5
Mycobacterium ulcerans fructokinase, PfkB 0.0022 0.0494 0.5
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0022 0.0494 0.5
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0022 0.0494 0.0494
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.267 0.267
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0347 0.0347
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0347 0.0347
Mycobacterium tuberculosis Adenosine kinase 0.0022 0.0494 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0347 0.0347
Brugia malayi hypothetical protein 0.0022 0.0494 0.0494
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0347 0.0347
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1786 0.1786
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0022 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0494 0.0494
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2017 0.2017
Mycobacterium leprae Probable adenosine kinase adk 0.0022 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.1454 0.1454
Echinococcus granulosus ribokinase 0.0022 0.0494 0.0494
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0347 0.0347
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0347
Mycobacterium tuberculosis Ribokinase RbsK 0.0022 0.0494 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1595 0.1595
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1621 1
Brugia malayi Ribokinase 0.0022 0.0494 0.0494
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0022 0.0494 0.0494
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0347 0.0347

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.41 nM Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay ChEMBL. 21251825
IC50 (functional) = 2 nM Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum ChEMBL. 21251825
IC50 (binding) = 3.3 uM Inhibition of human ERG ChEMBL. 21251825
Ki (binding) = 0.07 nM Displacement of [125I]-CGRP from human recombinant CGRP receptor ChEMBL. 21251825

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.

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