Detailed information for compound 371942

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.387 | Formula: C21H21F6NO3
  • H donors: 1 H acceptors: 2 LogP: 5.41 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(c1ccccc1)(C(=O)OC)C)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
  • InChi: 1S/C21H21F6NO3/c1-4-28(18(2,17(29)31-3)14-8-6-5-7-9-14)16-12-10-15(11-13-16)19(30,20(22,23)24)21(25,26)27/h5-13,30H,4H2,1-3H3
  • InChiKey: GXMQHNQBWIJYMO-UHFFFAOYSA-N  

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 3 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 1, group H, member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi ecdysteroid receptor Get druggable targets OG5_134445 All targets in OG5_134445
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
Onchocerca volvulus Bile acid receptor homolog Get druggable targets OG5_134445 All targets in OG5_134445

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor nuclear receptor subfamily 1, group H, member 3 387 aa 321 aa 28.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0207 1 1
Echinococcus multilocularis jun protein 0.0084 0.2237 0.4167
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.0691 0.1288
Loa Loa (eye worm) hypothetical protein 0.005 0.0099 0.0099
Schistosoma mansoni hypothetical protein 0.0134 0.5396 0.7627
Loa Loa (eye worm) hypothetical protein 0.0081 0.2093 0.2093
Schistosoma mansoni soluble guanylate cyclase gcy 0.0141 0.5868 0.8293
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.5369 0.7589
Onchocerca volvulus Bile acid receptor homolog 0.0207 1 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.7075 0.7075
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0691 0.0691
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0099 0.0099
Brugia malayi Adenylate and Guanylate cyclase catalytic domain containing protein 0.0161 0.7075 0.7075
Loa Loa (eye worm) carboxylesterase 0.0133 0.5369 0.5369
Schistosoma mansoni jun-related protein 0.0068 0.1252 0.1769
Schistosoma mansoni soluble guanylate cyclase gcy 0.0161 0.7075 1
Schistosoma mansoni lipoxygenase 0.0118 0.4428 0.6259
Brugia malayi jmjC domain containing protein 0.0059 0.0691 0.0691
Schistosoma mansoni lipoxygenase 0.0083 0.2185 0.3089
Schistosoma mansoni hypothetical protein 0.0068 0.1252 0.1769
Echinococcus multilocularis acetylcholinesterase 0.0133 0.5369 1
Schistosoma mansoni hypothetical protein 0.0052 0.0243 0.0344
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.4428 0.8247
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0691 0.0977
Onchocerca volvulus 0.0161 0.7075 0.6711
Brugia malayi Carboxylesterase family protein 0.0133 0.5369 0.5369
Echinococcus granulosus acetylcholinesterase 0.0133 0.5369 1
Loa Loa (eye worm) guanylyl cyclase/natriuretic peptide receptor 0.0161 0.7075 0.7075
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0099 0.0099
Echinococcus granulosus jun protein 0.0084 0.2237 0.4167
Brugia malayi Carboxylesterase family protein 0.0133 0.5369 0.5369
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0084 0.2237 0.4167
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0691 0.0977
Loa Loa (eye worm) hypothetical protein 0.0133 0.5369 0.5369
Echinococcus granulosus carboxylesterase 5A 0.0133 0.5369 1
Schistosoma mansoni soluble guanylate cyclase gcy 0.0141 0.5868 0.8293
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0099 0.0099
Echinococcus granulosus acetylcholinesterase 0.0133 0.5369 1
Schistosoma mansoni jumonji domain containing protein 0.0059 0.0691 0.0977
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.0691 0.1288
Loa Loa (eye worm) hypothetical protein 0.0133 0.5369 0.5369
Schistosoma mansoni soluble guanylyl cyclase beta-3 0.0134 0.5396 0.7627
Brugia malayi bZIP transcription factor family protein 0.0084 0.2237 0.2237
Echinococcus multilocularis acetylcholinesterase 0.0133 0.5369 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0133 0.5369 0.5369
Schistosoma mansoni soluble guanylate cyclase gcy 0.0141 0.5868 0.8293
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.0691 0.1288
Brugia malayi jmjC domain containing protein 0.0059 0.0691 0.0691
Brugia malayi hypothetical protein 0.0066 0.1107 0.1107
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.0691 0.1288
Echinococcus multilocularis carboxylesterase 5A 0.0133 0.5369 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.4428 0.8247
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0084 0.2237 0.4167

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Transactivation of PXR by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) Transactivation of FXR by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) 0 Transactivation of PXR by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) 0 Transactivation of FXR by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 11 % Decrease in plasma triglyceride level in C57BL/6J mouse after 5 days at 100 mg/kg/day relative to control ChEMBL. 16876993
Activity (functional) = 11 % Decrease in plasma triglyceride level in C57BL/6J mouse after 5 days at 100 mg/kg/day relative to control ChEMBL. 16876993
Activity (functional) = 12 % Increase in plasma HDL-C level in C57BL/6J mouse after 5 days at 100 mg/kg/day relative to control ChEMBL. 16876993
Activity (functional) = 12 % Increase in plasma HDL-C level in C57BL/6J mouse after 5 days at 100 mg/kg/day relative to control ChEMBL. 16876993
Activity (functional) = 81 % Transactivation of LXRalpha relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 81 % Transactivation of LXRalpha relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 105 % Transactivation of LXRbeta relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 105 % Transactivation of LXRbeta relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 520 % Increase in liver triglyceride level in C57BL/6J mouse after 5 days at 100 mg/kg/day relative to control ChEMBL. 16876993
Activity (functional) = 520 % Increase in liver triglyceride level in C57BL/6J mouse after 5 days at 100 mg/kg/day relative to control ChEMBL. 16876993
Cp (ADMET) = 2300 ng/ml Plasma concentration in C57BL/6J mouse after 5 days at 100 mg/kg/day ChEMBL. 16876993
Cp (ADMET) = 2300 ng/ml Plasma concentration in C57BL/6J mouse after 5 days at 100 mg/kg/day ChEMBL. 16876993
Drug uptake (ADMET) = 6300 ng/g Liver concentration in C57BL/6J mouse after 5 days at 100 mg/kg/day ChEMBL. 16876993
Drug uptake (ADMET) = 6300 ng/g Liver concentration in C57BL/6J mouse after 5 days at 100 mg/kg/day ChEMBL. 16876993
EC50 (functional) = 0.03 uM Transactivation of LXRbeta by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 0.03 uM Transactivation of LXRbeta by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 0.1 uM Transactivation of LXRalpha by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 0.1 uM Transactivation of LXRalpha by luciferase reporter gene assay ChEMBL. 16876993
IC50 (binding) = 0.008 uM Binding affinity to LXRbeta by radioligand displacement assay ChEMBL. 16876993
IC50 (binding) = 0.008 uM Binding affinity to LXRbeta by radioligand displacement assay ChEMBL. 16876993
IC50 (binding) = 0.05 uM Binding affinity to LXRalpha by radioligand displacement assay ChEMBL. 16876993
IC50 (binding) = 0.05 uM Binding affinity to LXRalpha by radioligand displacement assay ChEMBL. 16876993

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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