Detailed information for compound 997338

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 572.864 | Formula: C29H24Cl3NO5
  • H donors: 1 H acceptors: 3 LogP: 8.18 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cc(OCc2c(noc2C(C)C)COc2cccc(c2Cl)Cl)ccc1/C=C/c1cccc(c1)C(=O)O
  • InChi: 1S/C29H24Cl3NO5/c1-17(2)28-22(25(33-38-28)16-37-26-8-4-7-23(30)27(26)32)15-36-21-12-11-19(24(31)14-21)10-9-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)/b10-9+
  • InChiKey: FIQHCMIUHTZZMW-MDZDMXLPSA-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 Starlite/ChEMBL 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 multilocularis thyroid hormone receptor alpha 0.0012 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.001 0 0.5
Toxoplasma gondii hypothetical protein 0.001 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0011 0.3329 0.3329
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0011 0.3329 0.3329
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.001 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 1 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 1 1
Schistosoma mansoni coup transcription factor 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.001 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 1 1
Brugia malayi nuclear receptor NHR-88 0.0012 1 1
Brugia malayi olfactory channel protein osm-9 0.0011 0.3329 0.3329
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0011 0.3329 0.3329
Onchocerca volvulus Bile acid receptor homolog 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-19 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 1 1
Brugia malayi steroid 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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0011 0.3329 0.3329
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.001 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 1 1
Leishmania major hypothetical protein, conserved 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.3329 0.3329
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 1 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.001 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 1 1
Brugia malayi nuclear hormone receptor 0.0012 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Schistosoma mansoni transient receptor potential channel 0.0011 0.3329 0.3329
Onchocerca volvulus 0.0012 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Toxoplasma gondii transporter, cation channel family protein 0.001 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.001 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 1 1
Echinococcus granulosus short transient receptor potential channel 6 0.0011 0.3329 0.3329
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.001 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.001 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 1 1
Leishmania major hypothetical protein, unknown function 0.001 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 1 1
Toxoplasma gondii hypothetical protein 0.001 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0012 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 1 1

Activities

Activity type Activity value Assay description Source Reference
%max (functional) = 38 % Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay relative to GW-4064 ChEMBL. 19410460
%max (binding) = 82 % Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay relative to GW-4064 ChEMBL. 19410460
EC50 (binding) = 480 nM Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay ChEMBL. 19410460
EC50 (functional) = 630 nM Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay ChEMBL. 19410460

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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