Detailed information for compound 70159

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 600.814 | Formula: C35H44N4O3S
  • H donors: 3 H acceptors: 3 LogP: 6.21 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cc(C)cc(c1)c1[nH]c2c(c1CCNCCCCc1ccc(cc1)NS(=O)(=O)C)cc(cc2)C(=O)N1CCCCC1
  • InChi: 1S/C35H44N4O3S/c1-25-21-26(2)23-29(22-25)34-31(32-24-28(12-15-33(32)37-34)35(40)39-19-7-4-8-20-39)16-18-36-17-6-5-9-27-10-13-30(14-11-27)38-43(3,41)42/h10-15,21-24,36-38H,4-9,16-20H2,1-3H3
  • InChiKey: YGGPCJUEXZYUCM-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus 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 allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 284 aa 22.9 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Gonadotropin-releasing hormone receptor   327 aa 273 aa 19.8 %
Loa Loa (eye worm) hypothetical protein Gonadotropin-releasing hormone receptor   327 aa 334 aa 21.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Gonadotropin-releasing hormone receptor   327 aa 272 aa 23.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Gonadotropin-releasing hormone receptor   327 aa 263 aa 23.2 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 20.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Gonadotropin-releasing hormone receptor   327 aa 343 aa 21.6 %
Echinococcus multilocularis neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 20.9 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 27.8 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 292 aa 19.5 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Gonadotropin-releasing hormone receptor   327 aa 305 aa 24.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 24.3 %
Echinococcus multilocularis tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 20.1 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 284 aa 19.4 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Gonadotropin-releasing hormone receptor   327 aa 290 aa 19.7 %
Echinococcus granulosus tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 19.1 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 271 aa 20.7 %
Brugia malayi ORL1-like opioid receptor Gonadotropin-releasing hormone receptor   327 aa 293 aa 20.8 %
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 Gonadotropin-releasing hormone receptor   327 aa 336 aa 19.0 %
Echinococcus multilocularis allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 279 aa 23.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.027 0 0.5
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.1112 0.6606 0.6606
Echinococcus multilocularis G protein coupled receptor kinase 1 0.1275 0.7885 0.7885
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1112 0.6606 0.7575
Trichomonas vaginalis conserved hypothetical protein 0.027 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.027 0 0.5
Echinococcus multilocularis beta adrenergic receptor kinase 0.1545 1 1
Trichomonas vaginalis conserved hypothetical protein 0.027 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1545 1 1
Brugia malayi GnHR receptor homolog 0.0558 0.2264 0.2596
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1382 0.8721 0.8721
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.027 0 0.5
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.1545 1 1
Entamoeba histolytica hypothetical protein 0.027 0 0.5
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1382 0.8721 1
Entamoeba histolytica hypothetical protein 0.027 0 0.5
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1112 0.6606 0.6606
Entamoeba histolytica hypothetical protein 0.027 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1382 0.8721 0.8721
Echinococcus granulosus G protein coupled receptor kinase 1 0.1275 0.7885 0.7885
Schistosoma mansoni serine/threonine protein kinase 0.1545 1 1
Trichomonas vaginalis conserved hypothetical protein 0.027 0 0.5
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.1112 0.6606 0.6606
Echinococcus multilocularis G protein coupled receptor kinase 6 0.1112 0.6606 0.6606
Trichomonas vaginalis conserved hypothetical protein 0.027 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA) ChEMBL. 11425546
IC50 (binding) = 2 nM Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA) ChEMBL. 11425546
IC50 (functional) = 220 nM Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells ChEMBL. 11425546
IC50 (functional) = 220 nM Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells ChEMBL. 11425546

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.