Detailed information for compound 504889

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.694 | Formula: C33H38N6O2
  • H donors: 3 H acceptors: 3 LogP: 4.55 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)Cn1c(CCCc2ccccc2)nnc1[C@@H](NC(=O)C(N)(C)C)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C33H38N6O2/c1-33(2,34)32(40)36-29(20-25-21-35-28-14-8-7-13-27(25)28)31-38-37-30(15-9-12-23-10-5-4-6-11-23)39(31)22-24-16-18-26(41-3)19-17-24/h4-8,10-11,13-14,16-19,21,29,35H,9,12,15,20,22,34H2,1-3H3,(H,36,40)/t29-/m0/s1
  • InChiKey: QEEMISQABWDGFJ-LJAQVGFWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens growth hormone secretagogue 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
Schistosoma mansoni rhodopsin-like orphan GPCR growth hormone secretagogue receptor 289 aa 243 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0259 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0259 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0259 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0259 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0259 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0259 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0259 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0259 0.5 0.5
Onchocerca volvulus 0.0259 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0259 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0259 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0259 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0259 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0259 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0259 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0259 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0259 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0259 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0259 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0259 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0259 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0259 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0259 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0259 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0259 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0259 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0259 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0259 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0259 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0259 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0259 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0259 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0259 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0259 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0259 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0259 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0259 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0259 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0259 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0259 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0259 0.5 0.5
Brugia malayi steroid hormone receptor 0.0259 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0259 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0259 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0259 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0259 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0259 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0259 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0259 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0259 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0259 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0259 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0259 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 17 % Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization at 10 uM relative to ghrelin ChEMBL. 18023181
Activity (functional) = 17 % Agonist activity at human GHSR1a receptor expressed in CHO cells assessed as intracellular calcium mobilization at 10 uM relative to ghrelin ChEMBL. 18023181
IC50 (functional) 0 Antagonist activity at human GHSR1a receptor expressed in CHO cells assessed as reduction of ghrelin-induced intracellular calcium mobilization ChEMBL. 18023181
IC50 (binding) > 1000 nM Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells ChEMBL. 18023181
IC50 (binding) > 1000 nM Displacement of [125I]His9-ghrelin from human GHSR1a receptor expressed in LLC PK1 cells ChEMBL. 18023181

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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