Detailed information for compound 342350

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.577 | Formula: C26H37NO2
  • H donors: 2 H acceptors: 2 LogP: 6.24 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NC1CCC2CC1C2(C)C
  • InChi: 1S/C26H37NO2/c1-24(2)17-8-10-21(20(24)14-17)27-23(29)26(4)13-5-12-25(3)19-15-18(28)9-6-16(19)7-11-22(25)26/h6,9,15,17,20-22,28H,5,7-8,10-14H2,1-4H3,(H,27,29)/t17?,20?,21?,22-,25-,26+/m1/s1
  • InChiKey: GREUENDQALGMMV-XSYRNFCJSA-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 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 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.6148 0.6148
Brugia malayi Blistered cuticle protein 3 0.0302 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0302 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0302 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0207 0.6148 0.6148
Brugia malayi Animal haem peroxidase family protein 0.0302 1 1
Brugia malayi Peroxidasin 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Giardia lamblia High cysteine protein 0.0055 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Brugia malayi Animal haem peroxidase family protein 0.0302 1 1
Onchocerca volvulus 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Brugia malayi Animal haem peroxidase family protein 0.0302 1 1
Onchocerca volvulus Peroxidase homolog 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Echinococcus multilocularis peroxidasin 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Onchocerca volvulus Peroxidasin homolog 0.0302 1 1
Brugia malayi ecdysteroid receptor 0.0207 0.6148 0.6148
Onchocerca volvulus Dual oxidase homolog 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Onchocerca volvulus Peroxidasin homolog 0.0302 1 1
Brugia malayi Animal haem peroxidase family protein 0.0302 1 1
Onchocerca volvulus 0.0302 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0302 1 1
Echinococcus granulosus peroxidasin 0.0302 1 1
Schistosoma mansoni peroxidasin 0.0302 1 1
Schistosoma mansoni peroxidasin 0.0302 1 1
Toxoplasma gondii EGF family domain-containing protein 0.0055 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0302 1 1
Onchocerca volvulus 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0302 1 1
Onchocerca volvulus Peroxidase homolog 0.0302 1 1
Loa Loa (eye worm) hypothetical protein 0.0302 1 1

Activities

Activity type Activity value Assay description Source Reference
Activation (binding) = 13 % Effective concentration in transactivation assay using a chimeric LXR construct in HEK-293 cells for LXRbeta receptor ChEMBL. 16125384
Activation (binding) = 13 % Effective concentration in transactivation assay using a chimeric LXR construct in HEK-293 cells for LXRbeta receptor ChEMBL. 16125384
Activation (binding) = 63 % Effective concentration in transactivation assay using a chimeric LXR construct in HEK-293 cells for LXRalpha receptor ChEMBL. 16125384
Activation (binding) = 63 % Effective concentration in transactivation assay using a chimeric LXR construct in HEK-293 cells for LXRalpha receptor ChEMBL. 16125384
EC50 (binding) = 0.24 uM Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay ChEMBL. 16125384
EC50 (binding) = 0.24 uM Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay ChEMBL. 16125384
EC50 (binding) > 50 uM Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay ChEMBL. 16125384
EC50 (binding) > 50 uM Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay ChEMBL. 16125384
IC50 (binding) = 0.31 uM Inhibitory concentration in LXRSPA beta binding assay ChEMBL. 16125384
IC50 (binding) = 0.31 uM Inhibitory concentration in LXRSPA beta binding assay ChEMBL. 16125384
IC50 (binding) = 0.35 uM Inhibitory concentration in LXRSPA alpha binding assay ChEMBL. 16125384
IC50 (binding) = 0.35 uM Inhibitory concentration in LXRSPA alpha binding assay ChEMBL. 16125384
Induction (binding) = 7.1 TA max fold induction against LXR beta ChEMBL. 16125384
Induction (binding) = 11.7 TA max fold induction against LXR alpha ChEMBL. 16125384

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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