Detailed information for compound 1079638

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.716 | Formula: C30H49NO2
  • H donors: 2 H acceptors: 2 LogP: 7.56 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)N
  • InChi: 1S/C30H49NO2/c1-18(2)19-10-15-30(25(31)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,28)7/h19-24,32H,1,8-17H2,2-7H3,(H2,31,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
  • InChiKey: MUWODHNJOGREGP-FZFNOLFKSA-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
Homo sapiens G protein-coupled bile acid receptor 1 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
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3041 0.2105
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3041 0.2105
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.3041 1
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3041 0.2105
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3041 0.2105
Brugia malayi hypothetical protein 0.0027 0.0347 0.0347
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3041 0.2105
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.3041 0.2791
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3041 0.2105
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0347 0.5
Schistosoma mansoni hypothetical protein 0.0183 0.5958 0.5389
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.3041 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.3041 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.3041 1
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3041 0.2105
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0347 0.5
Trypanosoma brucei polo-like protein kinase 0.0102 0.3041 1
Echinococcus granulosus geminin 0.0183 0.5958 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0347 0.5
Schistosoma mansoni hypothetical protein 0.0183 0.5958 0.5389
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.3041 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0347 0.5
Giardia lamblia Kinase, PLK 0.0102 0.3041 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.3041 0.2061
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.3041 0.3041
Echinococcus multilocularis geminin 0.0183 0.5958 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0 uM Agonist activity at human FXR expressed in COS1 cells by luciferase reporter gene assay ChEMBL. 19911773
EC50 (functional) > 10 uM Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay ChEMBL. 19911773
EC50 (functional) = 15.7 uM Cytotoxicity against human A2780 cells after 96 hrs by SRB assay ChEMBL. 26547057
Efficacy (functional) = 0 % Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay relative to litocholic acid ChEMBL. 19911773

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 26547057

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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