Detailed information for compound 410408

Basic information

Technical information
  • TDR Targets ID: 410408
  • Name: 3-[[4-[[1,4-dioxaspiro[4.5]decan-8-yl-[[4-(tr ifluoromethoxy)phenyl]carbamoyl]amino]methyl] benzoyl]amino]propanoic acid
  • MW: 565.538 | Formula: C27H30F3N3O7
  • H donors: 3 H acceptors: 4 LogP: 3.29 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCNC(=O)c1ccc(cc1)CN(C(=O)Nc1ccc(cc1)OC(F)(F)F)C1CCC2(CC1)OCCO2
  • InChi: 1S/C27H30F3N3O7/c28-27(29,30)40-22-7-5-20(6-8-22)32-25(37)33(21-9-12-26(13-10-21)38-15-16-39-26)17-18-1-3-19(4-2-18)24(36)31-14-11-23(34)35/h1-8,21H,9-17H2,(H,31,36)(H,32,37)(H,34,35)
  • InChiKey: KJNAPBPPSXNLBM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[[4-[[1,4-dioxaspiro[4.5]decan-8-yl-[oxo-[4-(trifluoromethoxy)anilino]methyl]amino]methyl]phenyl]-oxomethyl]amino]propanoic acid
  • 3-[[4-[[1,4-dioxaspiro[4.5]decan-8-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]carbonylamino]propanoic acid
  • 3-[[4-[[1,4-dioxaspiro[4.5]decan-8-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propionic acid
  • 3-[[[4-[[1,4-dioxaspiro[4.5]decan-8-yl-[oxo-[[4-(trifluoromethoxy)phenyl]amino]methyl]amino]methyl]phenyl]-oxomethyl]amino]propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 glucagon receptor 477 aa 457 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.1292 1
Schistosoma mansoni hypothetical protein 0.0019 0.0287 0.0331
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0083 0.0083
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0083 0.064
Toxoplasma gondii kinesin motor domain-containing protein 0.0054 0.1144 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.0722 0.0722
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0805 0.0928
Schistosoma mansoni hypothetical protein 0.0019 0.0287 0.0331
Loa Loa (eye worm) hypothetical protein 0.0011 0.0083 0.064
Echinococcus multilocularis kinesin family 1 0.0417 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0287 0.0287
Echinococcus multilocularis GPCR, family 2 0.0019 0.0287 0.0287
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0663 1
Schistosoma mansoni hypothetical protein 0.0019 0.0287 0.0331
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1292 1
Echinococcus granulosus GPCR family 2 0.0019 0.0287 0.0287
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0083 0.0083
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0287 0.2221
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.0722 0.0722
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.0722 0.5591
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0083 0.0083
Schistosoma mansoni hypothetical protein 0.0363 0.8678 1
Entamoeba histolytica kinesin, putative 0.0054 0.1144 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1292 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1292 1
Schistosoma mansoni kinesin eg-5 0.0054 0.1144 0.1318
Loa Loa (eye worm) hypothetical protein 0.0041 0.0827 0.64
Plasmodium falciparum kinesin-5 0.0054 0.1144 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0827 0.64
Loa Loa (eye worm) hypothetical protein 0.0019 0.0287 0.2221
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0083 0.0095
Schistosoma mansoni hypothetical protein 0.0041 0.0827 0.0953
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0287 0.2221
Giardia lamblia Kinesin-5 0.0054 0.1144 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0663 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0603 0.467
Loa Loa (eye worm) kinesin-like protein KLP2 0.0054 0.1144 0.8855
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0287 0.0287
Brugia malayi Kinesin motor domain containing protein 0.0054 0.1144 0.8855
Schistosoma mansoni hypothetical protein 0.0019 0.0287 0.0331
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0083 0.0095
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.0722 0.5591
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0287 0.0287
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0287 0.0287
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0083 0.0083
Plasmodium vivax kinesin-5 0.0054 0.1144 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0287 0.2221
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0805 0.0928

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1207 nM Inhibition of human cloned glucagon receptor expressed in BHK cells ChEMBL. 17201415
IC50 (binding) = 1207 nM Inhibition of human cloned glucagon receptor expressed in BHK cells ChEMBL. 17201415

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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