Detailed information for compound 61158

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.498 | Formula: C23H32O3
  • H donors: 1 H acceptors: 2 LogP: 5.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)/C=C/[C@H]1CCCC2[C@]1(C)CC[C@@H](C2(C)C)O
  • InChi: 1S/C23H32O3/c1-22(2)19-7-5-6-18(23(19,3)15-14-20(22)24)13-10-16-8-11-17(12-9-16)21(25)26-4/h8-13,18-20,24H,5-7,14-15H2,1-4H3/b13-10+/t18-,19?,20+,23-/m1/s1
  • InChiKey: BUHIIVDJIFQBHL-YRUBJCPTSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni twik family of potassium channels-related 0.0637 0.5281 0.5939
Loa Loa (eye worm) hypothetical protein 0.0599 0.462 0.8182
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.0637 0.5281 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0503 0.2962 0.5
Loa Loa (eye worm) hypothetical protein 0.0485 0.2657 0.2783
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0503 0.2962 0.5
Loa Loa (eye worm) hypothetical protein 0.0581 0.4302 0.7308
Leishmania major hypothetical protein, conserved 0.0342 0.0189 0.5
Schistosoma mansoni ryanodine receptor related 0.0596 0.457 0.4331
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0742 0.7075 1
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog 0.0637 0.5281 0.1309
Echinococcus multilocularis ryanodine receptor 44f 0.0426 0.1645 0.3115
Echinococcus granulosus ryanodine receptor 44f 0.0426 0.1645 0.3115
Loa Loa (eye worm) hypothetical protein 0.0637 0.5281 1
Loa Loa (eye worm) hypothetical protein 0.057 0.4113 0.6788
Loa Loa (eye worm) hypothetical protein 0.0637 0.5281 1
Echinococcus granulosus Two pore potassium channel protein sup 9 0.0637 0.5281 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) uM In vitro concentration of the compound required to inhibit classical pathway complement induced hemolysis in human; NA= not active ChEMBL. 11425522
IC50 (functional) 0 uM In vitro concentration of the compound required to inhibit classical pathway complement induced hemolysis in human; NA= not active ChEMBL. 11425522
IC50 (functional) 0 uM Cytotoxicity of the compound against human malignant melanoma cell line SK-MEL; NA= not active ChEMBL. 11425522
TI (functional) 0 In vitro therapeutic index (IC50 cytotoxicity/ IC50 complement inhibition) of the compound was determined; ND=no data ChEMBL. 11425522

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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