Detailed information for compound 2123492

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 558.21 | Formula: C31H31FN4O3S
  • H donors: 0 H acceptors: 2 LogP: 6.81 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OC)C(c1cnc(n1c1ccc(cc1)F)SCCOc1ccc(cc1)n1cncc1)(C)C
  • InChi: InChI=1S/C31H31FN4O3S/c1-31(2,22-5-14-27(37-3)28(19-22)38-4)29-20-34-30(36(29)25-8-6-23(32)7-9-25)40-18-17-39-26-12-10-24(11-13-26)35-16-15-33-21-35/h5-16,19-21H,17-18H2,1-4H3
  • InChiKey: ZRQBEFYILDBORB-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
Homo sapiens nuclear receptor subfamily 1, group H, member 4 References
Mus musculus G protein-coupled bile acid receptor 1 References
Homo sapiens G protein-coupled bile acid receptor 1 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 ecdysone induced protein 78C nuclear receptor subfamily 1, group H, member 4 476 aa 402 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Agonist activity at human TGR5 expressed in CHO-K1 cells assessed as cAMP level after 30 mins by enzyme immuno assay ChEMBL. 26819665
Activity (functional) Antidiabetic activity in po dosed diet-induced obese C57 mouse assessed as reduction in blood glucose level administered as single dose 15 mins followed by glucose challenge measured after 10 to 120 mins by OGTT ChEMBL. 26819665
AUC (ADMET) = 754.21 ng.hr/ml AUC in C57Bl/6 mouse at 3 mg/kg administered via oral gavage by LC-MS/MS analysis ChEMBL. 26819665
CL (ADMET) = 47.28 ml/min.kg Clearance in C57Bl/6 mouse at 1 mg/kg, iv as bolus dose by LC-MS/MS analysis ChEMBL. 26819665
Cmax (ADMET) = 788.84 ng/ml Cmax in C57Bl/6 mouse at 3 mg/kg administered via oral gavage by LC-MS/MS analysis ChEMBL. 26819665
EC50 (binding) = 0.057 nM Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay ChEMBL. 26819665
EC50 (binding) = 62 pM Agonist activity at mouse TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay ChEMBL. 26819665
EC50 (binding) = 6.4 uM Agonist activity at FXR (unknown origin) ChEMBL. 26819665
ED50 (functional) = 7.9 mg kg-1 Antidiabetic activity in po dosed diet-induced obese C57 mouse assessed as reduction in blood glucose level administered as single dose 15 mins followed by glucose challenge measured after 10 to 120 mins by OGTT ChEMBL. 26819665
ED90 (functional) = 29.2 mg kg-1 Antidiabetic activity in po dosed diet-induced obese C57 mouse assessed as reduction in blood glucose level administered as single dose 15 mins followed by glucose challenge measured after 10 to 120 mins by OGTT ChEMBL. 26819665
F (ADMET) = 71 % Oral bioavailability in C57Bl/6 mouse at 3 mg/kg administered via oral gavage by LC-MS/MS analysis ChEMBL. 26819665
fAUC (ADMET) = 231.38 ng.hr/ml fAUC in po dosed diet-induced obese C57 mouse administered as single dose 15 mins ChEMBL. 26819665
FC (functional) = 3.8 Antidiabetic activity in C57 mouse assessed as GLP-1 secretion at 30 mg/kg, po administered as single dose 15 mins prior to glucose challenge measured after 10 mins by ELISA in the absence of DPP4 inhibitor relative to vehicle treated control ChEMBL. 26819665
Inhibition (binding) Agonist activity at TGR5 in human whole blood assessed as inhibition of LPS-induced TNF-alpha release ChEMBL. 26819665
Ratio = 90 Ratio of free plasma concentration in po dosed diet-induced obese C57 mouse to effective dose required to reduce blood glucose level in po dosed diet-induced obese C57 mouse ChEMBL. 26819665
T1/2 (ADMET) = 0.33 hr Half life in C57Bl/6 mouse at 1 mg/kg, iv as bolus dose by LC-MS/MS analysis ChEMBL. 26819665
Vdss (ADMET) = 0.83 L/Kg Volume of distribution at steady state in C57Bl/6 mouse at 1 mg/kg, iv as bolus dose by LC-MS/MS analysis ChEMBL. 26819665

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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