Detailed information for compound 2102147

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 646.661 | Formula: C32H40F6N2O5
  • H donors: 2 H acceptors: 3 LogP: 8.05 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1cc(cc(c1OCCCCN1C(=O)NC(C1=O)(C)c1ccc(cc1)OC(C)C)CCC)C(C(F)(F)F)(C(F)(F)F)O
  • InChi: 1S/C32H40F6N2O5/c1-6-10-21-18-24(30(43,31(33,34)35)32(36,37)38)19-22(11-7-2)26(21)44-17-9-8-16-40-27(41)29(5,39-28(40)42)23-12-14-25(15-13-23)45-20(3)4/h12-15,18-20,43H,6-11,16-17H2,1-5H3,(H,39,42)
  • InChiKey: DFZLKVIVVZKYKP-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 2 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 1, group H, member 3 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
Onchocerca volvulus Bile acid receptor homolog 0.0207 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0022 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0022 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0022 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0022 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0 0.5
Schistosoma mansoni coup transcription factor 0.0022 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0022 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0022 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 42 microL/min/mg Clearance in human hepatic microsomes ChEMBL. 25998501
CL (ADMET) = 42 microL/min/mg Intrinsic clearance in human liver microsomes at 1 umol/L ChEMBL. 27283790
CL (ADMET) = 44 microL/min/mg Clearance in mouse hepatic microsomes ChEMBL. 25998501
Cmax (ADMET) = 406 ng/ml Cmax in mouse plasma at 100 mg/kg, po measured up to 24 hrs by HPLC-LC-MS/MS analysis ChEMBL. 27283790
EC50 (binding) = 1.1 uM Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay ChEMBL. 25998501
EC50 (binding) = 1.12 uM Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay ChEMBL. 27283790
EC50 (binding) = 1.15 uM Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay ChEMBL. 27283790
EC50 (binding) = 1.2 uM Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay ChEMBL. 25998501
Emax (binding) = 26 % Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay relative to 10 uM T0901317 ChEMBL. 25998501
Emax (binding) = 26 % Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells at 10 uM after 24 hrs by luciferase reporter gene assay in presence of T0901317 ChEMBL. 27283790
Emax (binding) = 146 % Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay relative to 10 uM T0901317 ChEMBL. 25998501
Emax (binding) = 146 % Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells at 10 uM after 24 hrs by luciferase reporter gene assay in presence of T0901317 ChEMBL. 27283790

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

2 literature references were collected for this gene.

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