Detailed information for compound 2146813

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.288 | Formula: C29H39NO4
  • H donors: 1 H acceptors: 2 LogP: 8.53 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc2c(cc1/C(=N/OCCC(C)C)/c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
  • InChi: InChI=1S/C29H39NO4/c1-8-33-25-18-24-23(28(4,5)14-15-29(24,6)7)17-22(25)26(30-34-16-13-19(2)3)20-9-11-21(12-10-20)27(31)32/h9-12,17-19H,8,13-16H2,1-7H3,(H,31,32)/b30-26+
  • InChiKey: YDBKFMXGRBZHFV-URGPHPNLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoid X receptor, alpha No references
Homo sapiens hepatocyte nuclear factor 4, alpha No references
Rattus norvegicus Hepatocyte nuclear factor 4-alpha No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Hepatocyte nuclear factor 4-beta, putative Get druggable targets OG5_131038 All targets in OG5_131038
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) Get druggable targets OG5_131038 All targets in OG5_131038
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha Get druggable targets OG5_131038 All targets in OG5_131038
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 Get druggable targets OG5_131038 All targets in OG5_131038
Schistosoma japonicum Transcription factor HNF-4 homolog, putative Get druggable targets OG5_131038 All targets in OG5_131038
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus granulosus hepatocyte nuclear factor 4 alpha Get druggable targets OG5_131038 All targets in OG5_131038
Brugia malayi Nuclear hormone receptor family member nhr-49 Get druggable targets OG5_131038 All targets in OG5_131038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0293 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0293 1 0.5
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0275 0.8876 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0293 1 1

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 119 % Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay relative to control ChEMBL. No reference
IC50 (functional) = 3 nM Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay ChEMBL. No reference
Ki (binding) = 244 nM Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay ChEMBL. No reference
Ki (binding) = 4600 nM Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.