Detailed information for compound 203079

Basic information

Technical information
  • TDR Targets ID: 203079
  • Name: N-[[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyla mino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8- pentamethyl-6,7-dihydronaphthalen-2-yl)methyl ]furan-2-carboxamide
  • MW: 559.782 | Formula: C35H49N3O3
  • H donors: 2 H acceptors: 2 LogP: 8.08 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(o1)Cc1cc2c(cc1C)C(C)(C)CCC2(C)C)NCC1CCC(CC1)CNCc1c(C)noc1C
  • InChi: 1S/C35H49N3O3/c1-22-16-30-31(35(6,7)15-14-34(30,4)5)18-27(22)17-28-12-13-32(40-28)33(39)37-20-26-10-8-25(9-11-26)19-36-21-29-23(2)38-41-24(29)3/h12-13,16,18,25-26,36H,8-11,14-15,17,19-21H2,1-7H3,(H,37,39)
  • InChiKey: PURARAFMFBMOOV-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[[4-[[(3,5-dimethylisoxazol-4-yl)methylamino]methyl]cyclohexyl]methyl]-5-[(1,1,4,4,7-pentamethyltetralin-6-yl)methyl]furan-2-carboxamide
  • N-[[4-[[(3,5-dimethyl-4-isoxazolyl)methylamino]methyl]cyclohexyl]methyl]-5-[(1,1,4,4,7-pentamethyl-6-tetralinyl)methyl]-2-furancarboxamide
  • N-[[4-[[(3,5-dimethylisoxazol-4-yl)methylamino]methyl]cyclohexyl]methyl]-5-[(1,1,4,4,7-pentamethyltetralin-6-yl)methyl]-2-furamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Gonadotropin-releasing hormone receptor Starlite/ChEMBL References
Homo sapiens gonadotropin-releasing hormone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GnHR receptor homolog Get druggable targets OG5_131719 All targets in OG5_131719

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 19.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 24.3 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Gonadotropin-releasing hormone receptor   327 aa 305 aa 24.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Gonadotropin-releasing hormone receptor   327 aa 343 aa 21.6 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 292 aa 19.5 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 284 aa 19.4 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 19.0 %
Brugia malayi ORL1-like opioid receptor Gonadotropin-releasing hormone receptor   327 aa 293 aa 20.8 %
Loa Loa (eye worm) hypothetical protein Gonadotropin-releasing hormone receptor   327 aa 334 aa 21.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Gonadotropin-releasing hormone receptor   327 aa 263 aa 23.2 %
Echinococcus granulosus allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 284 aa 22.9 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 27.8 %
Echinococcus multilocularis tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 20.1 %
Schistosoma mansoni neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 24.0 %
Echinococcus granulosus tm gpcr rhodopsin Gonadotropin-releasing hormone receptor   327 aa 299 aa 23.1 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Gonadotropin-releasing hormone receptor   327 aa 273 aa 19.8 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 20.8 %
Echinococcus multilocularis neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 20.9 %
Echinococcus multilocularis allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 279 aa 23.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Gonadotropin-releasing hormone receptor   327 aa 272 aa 23.2 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 271 aa 20.7 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Gonadotropin-releasing hormone receptor   327 aa 290 aa 19.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0553 0.0314 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0553 0.0314 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0666 0.2252 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0666 0.2252 0.4785
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0666 0.2252 0.4785
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0553 0.0314 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0666 0.2252 0.4785
Echinococcus granulosus nmda type glutamate receptor 0.0809 0.4706 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0553 0.0314 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0666 0.2252 0.4785
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0666 0.2252 0.4785
Echinococcus multilocularis nmda type glutamate receptor 0.0809 0.4706 1
Loa Loa (eye worm) glutamate receptor 1 0.0535 0 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0535 0 0.5
Echinococcus granulosus glutamate receptor 2 0.0666 0.2252 0.4785
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0809 0.4706 1
Echinococcus multilocularis glutamate receptor 2 0.0666 0.2252 0.4785
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0666 0.2252 0.4785
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0553 0.0314 0.5
Chlamydia trachomatis glutamine binding protein 0.0553 0.0314 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0666 0.2252 0.4785
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0666 0.2252 0.4785

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 180 nM In vitro binding affinity to human gonadotropin-releasing hormone receptor ChEMBL. 12419385
Ki (binding) = 180 nM In vitro binding affinity to human gonadotropin-releasing hormone receptor ChEMBL. 12419385
Ki (binding) = 1200 nM Binding affinity to rat gonadotropin-releasing hormone receptor ChEMBL. 12419385
Ki (binding) = 1200 nM Binding affinity to rat gonadotropin-releasing hormone receptor ChEMBL. 12419385

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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