Detailed information for compound 2172647

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 585.099 | Formula: C29H26Cl3N3O4
  • H donors: 1 H acceptors: 4 LogP: 6.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cc(ccc1[C@@H]1C[C@H]1c1cc(nn1C(C)C)C(=O)O)OCc1c(onc1c1c(Cl)cccc1Cl)C1CC1
  • InChi: InChI=1S/C29H26Cl3N3O4/c1-14(2)35-25(12-24(33-35)29(36)37)19-11-18(19)17-9-8-16(10-23(17)32)38-13-20-27(34-39-28(20)15-6-7-15)26-21(30)4-3-5-22(26)31/h3-5,8-10,12,14-15,18-19H,6-7,11,13H2,1-2H3,(H,36,37)/t18-,19+/m0/s1
  • InChiKey: OVLGBZJMJCQCMG-RBUKOAKNSA-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

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

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 4 nM Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay ChEMBL. 27268696
EC50 (binding) = 4 nM Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay ChEMBL. 27268696
Efficacy (binding) = 79 % Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay relative to GW4064 ChEMBL. 27268696
Efficacy (binding) = 101 % Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay relative to GW4064 ChEMBL. 27268696

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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