Detailed information for compound 208088

Basic information

Technical information
  • TDR Targets ID: 208088
  • Name: methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentam ethyl-6,7-dihydronaphthalen-2-yl)methyl]furan -2-carbonyl]amino]methyl]phenyl]methylamino]p yrimidine-4-carboxylate
  • MW: 594.743 | Formula: C36H42N4O4
  • H donors: 2 H acceptors: 4 LogP: 8.22 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1nc(NCc2cccc(c2)CNC(=O)c2ccc(o2)Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)nc(c1)C
  • InChi: 1S/C36H42N4O4/c1-22-15-28-29(36(5,6)14-13-35(28,3)4)19-26(22)18-27-11-12-31(44-27)32(41)37-20-24-9-8-10-25(17-24)21-38-34-39-23(2)16-30(40-34)33(42)43-7/h8-12,15-17,19H,13-14,18,20-21H2,1-7H3,(H,37,41)(H,38,39,40)
  • InChiKey: VRLZQDJSICJBGK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 6-methyl-2-[[3-[[[5-[(1,1,4,4,7-pentamethyltetralin-6-yl)methyl]furan-2-carbonyl]amino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate
  • 6-methyl-2-[[3-[[[oxo-[5-[(1,1,4,4,7-pentamethyl-6-tetralinyl)methyl]-2-furyl]methyl]amino]methyl]phenyl]methylamino]-4-pyrimidinecarboxylic acid methyl ester
  • methyl 6-methyl-2-[[3-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]carbonylamino]methyl]phenyl]methylamino]pyrimidine-4-carboxylate
  • 6-methyl-2-[[3-[[[5-[(1,1,4,4,7-pentamethyltetralin-6-yl)methyl]-2-furoyl]amino]methyl]benzyl]amino]pyrimidine-4-carboxylic acid methyl ester
  • 6-methyl-2-[[3-[[[5-[(1,1,4,4,7-pentamethyltetralin-6-yl)methyl]furan-2-carbonyl]amino]methyl]benzyl]amino]pyrimidine-4-carboxylic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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) phosphatidylinositol 3 0.0076 0.0598 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0076 0.0598 0.1913
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0076 0.0598 0.0049
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0076 0.0598 0.1913
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0076 0.0598 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0059 0.0266 0.0937
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0266 0.3982
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0076 0.0598 0.005
Leishmania major hypothetical protein, conserved 0.0206 0.3127 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Giardia lamblia GTOR 0.0076 0.0598 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0076 0.0598 0.2106
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0076 0.0598 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0074 0.0552 0.1942
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0076 0.0598 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0076 0.0598 0.005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0074 0.0552 0.9159
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.2841 1
Toxoplasma gondii FATC domain-containing protein 0.0074 0.0552 0.9159
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0554 0.9915 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0076 0.0598 0.2106
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0076 0.0598 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0076 0.0598 0.2106
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0554 0.9915 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0076 0.0598 0.005
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0076 0.0598 0.005
Leishmania major phosphatidylinositol 3-kinase, putative 0.0076 0.0598 0.1913
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0076 0.0598 0.2106
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0076 0.0598 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0076 0.0598 0.0049
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0076 0.0598 0.1913
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0076 0.0598 0.2106
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0074 0.0552 0.9159
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0076 0.0598 0.1913
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0598 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0076 0.0598 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) nM In vitro binding affinity towards rat gonadotropin-releasing hormone receptor ChEMBL. 12443792
Ki (binding) 0 nM In vitro binding affinity towards rat gonadotropin-releasing hormone receptor ChEMBL. 12443792
Ki (binding) = 510 nM In vitro binding affinity towards human gonadotropin-releasing hormone receptor ChEMBL. 12443792
Ki (binding) = 510 nM In vitro binding affinity towards human gonadotropin-releasing hormone receptor ChEMBL. 12443792

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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