Detailed information for compound 334539

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.721 | Formula: C35H44O4
  • H donors: 2 H acceptors: 4 LogP: 8.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc2c(c1)[C@@]1(C)CCCC([C@@H]1CC2)(C)C(=O)CC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C
  • InChi: 1S/C35H44O4/c1-32-15-5-17-34(3,28(32)13-9-22-7-11-24(36)19-26(22)32)30(38)21-31(39)35(4)18-6-16-33(2)27-20-25(37)12-8-23(27)10-14-29(33)35/h7-8,11-12,19-20,28-29,36-37H,5-6,9-10,13-18,21H2,1-4H3/t28-,29-,32-,33-,34+,35?/m1/s1
  • InChiKey: QDOPVBPHOQDBJS-JKQUCLBSSA-N  

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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
Brugia malayi ecdysteroid receptor 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
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0557 0.3814 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0462 0.2783 0.6179
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0557 0.3814 0.5
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.0403 0.2135 1
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.0403 0.2135 1
Trypanosoma brucei GAF domain/TIP41-like family, putative 0.0403 0.2135 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0616 0.4462 1
Brugia malayi Integrin beta pat-3 precursor 0.0648 0.4812 0.4812
Trichomonas vaginalis conserved hypothetical protein 0.0616 0.4462 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.1124 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0213 0.0069 0.0069
Echinococcus multilocularis integrin beta 2 0.048 0.298 1
Loa Loa (eye worm) hypothetical protein 0.1124 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0207 0 0.5
Loa Loa (eye worm) integrin beta-2 0.0648 0.4812 0.4812
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0616 0.4462 1
Leishmania major hypothetical protein, conserved 0.0403 0.2135 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0616 0.4462 1
Schistosoma mansoni integrin beta subunit 0.0382 0.1905 0.1849
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0462 0.2783 0.6179
Echinococcus granulosus integrin beta 2 0.048 0.298 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 33 Maximal induction of liver X receptor-alpha receptor in transactivation assay ChEMBL. 15911262
Activity (binding) = 51 Maximal induction of liver X receptor-beta receptor in transactivation assay ChEMBL. 15911262
Activity (binding) = 27 % Percent stimulation of cofactor association with recombinant liver X receptor-beta at 83 nM ChEMBL. 15911262
Activity (binding) = 27 % Percent stimulation of cofactor association with recombinant liver X receptor-beta at 83 nM ChEMBL. 15911262
Activity (binding) = 124 % Activity against liver X receptor-beta in HEK293 cell transactivation assay at 10 uM ChEMBL. 15911262
Activity (binding) = 124 % Activity against liver X receptor-beta in HEK293 cell transactivation assay at 10 uM ChEMBL. 15911262
Activty (binding) = 231 % Activity against liver X receptor-alpha in HEK293 cell transactivation assay at 10 uM ChEMBL. 15911262
Activty (binding) = 231 % Activity against liver X receptor-alpha in HEK293 cell transactivation assay at 10 uM ChEMBL. 15911262
EC50 (binding) = 320 nM Effective concentration for cofactor association with recombinant liver X receptor-alpha ChEMBL. 15911262
EC50 (binding) = 320 nM Effective concentration for cofactor association with recombinant liver X receptor-alpha ChEMBL. 15911262
IC50 (binding) = 67 nM Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay ChEMBL. 15911262
IC50 (binding) = 67 nM Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay ChEMBL. 15911262
IC50 (binding) = 163 nM Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay ChEMBL. 15911262
IC50 (binding) = 163 nM Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay ChEMBL. 15911262

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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