Detailed information for compound 1682779

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.632 | Formula: C28H31F3N4O2S
  • H donors: 2 H acceptors: 3 LogP: 5.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2c1c(ccc2)C1CCNCC1)C(F)(F)F)(C)C
  • InChi: 1S/C28H31F3N4O2S/c1-27(2,3)20-8-10-21(11-9-20)38(36,37)35-17-19-7-12-24(28(29,30)31)34-26(19)33-23-6-4-5-22(25(23)35)18-13-15-32-16-14-18/h4-12,18,32H,13-17H2,1-3H3,(H,33,34)
  • InChiKey: AGKNSWMRWVOKSF-UHFFFAOYSA-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
Mus musculus bombesin-like receptor 3 Starlite/ChEMBL References
Homo sapiens bombesin-like receptor 3 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 1, group I, member 2 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
Echinococcus granulosus pyroglutamylated rfamide peptide receptor bombesin-like receptor 3 399 aa 375 aa 21.1 %
Brugia malayi ecdysteroid receptor nuclear receptor subfamily 1, group I, member 2 434 aa 427 aa 25.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor bombesin-like receptor 3 399 aa 380 aa 20.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 1 1
Brugia malayi nuclear receptor NHR-88 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Onchocerca volvulus 0.0012 1 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0012 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 1 1
Brugia malayi nuclear hormone receptor 0.0012 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 1 1
Brugia malayi steroid hormone receptor 0.0012 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 1 1
Echinococcus granulosus FTZ F1 alpha 0.0012 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 1
Schistosoma mansoni coup transcription factor 0.0012 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 37 % Activation of PXR at 10 uM ChEMBL. 24900461
Activity (functional) = 101 % Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay relative to dY-peptide ChEMBL. 24900461
Activity (functional) = 129 % Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay relative to dY-peptide ChEMBL. 24900461
Activity (functional) = -0.74 degreeC.hr Increase of core body temperature in DIO mouse assessed as AUC (1 to 6 hrs) of body temperature changes at 3 mg/kg by fasted temperature PD assay ChEMBL. 24900461
EC50 (functional) = 114 nM Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay ChEMBL. 24900461
EC50 (functional) = 115 nM Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay ChEMBL. 24900461
EC50 (binding) = 6.6 uM Activation of PXR ChEMBL. 24900461
IC50 (binding) = 1.4 nM Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting ChEMBL. 24900461

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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