Detailed information for compound 424926

Basic information

Technical information
  • TDR Targets ID: 424926
  • Name: (2S,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetra methyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phena nthren-2-ol
  • MW: 288.467 | Formula: C20H32O
  • H donors: 1 H acceptors: 1 LogP: 5.25 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C1
  • InChi: 1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-17,21H,1,8-13H2,2-5H3/t15-,16-,17-,19-,20+/m0/s1
  • InChiKey: BLRQCWSOICYRPH-VDWQKOAOSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (2S,4aR,4bS,7S,10aR)-1,1,4a,7-tetramethyl-7-vinyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol

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 integrin alpha-ps 0.0614 0.1181 0.1678
Loa Loa (eye worm) hypothetical protein 0.0565 0.1056 0.0575
Echinococcus multilocularis integrin alpha ps 0.1179 0.2629 0.5231
Echinococcus granulosus integrin alpha ps 0.0565 0.1056 0.1733
Echinococcus multilocularis integrin alpha ps 0.1179 0.2629 0.5231
Schistosoma mansoni integrin alpha-ps 0.1179 0.2629 0.4011
Brugia malayi Integrin alpha cytoplasmic region family protein 0.199 0.4707 0.7187
Schistosoma mansoni integrin alpha 0.2631 0.6349 1
Trypanosoma cruzi lanosterol synthase, putative 0.0178 0.0062 0.5
Echinococcus granulosus integrin alpha ps 0.1179 0.2629 0.5231
Brugia malayi Integrin alpha pat-2 precursor 0.2631 0.6349 1
Loa Loa (eye worm) hypothetical protein 0.2066 0.49 0.4626
Leishmania major lanosterol synthase, putative 0.0153 0 0.5
Echinococcus multilocularis integrin alpha 3 0.2017 0.4775 1
Loa Loa (eye worm) hypothetical protein 0.1451 0.3326 0.2968
Echinococcus multilocularis integrin alpha ps 0.0565 0.1056 0.1733
Echinococcus granulosus integrin alpha 3 0.2017 0.4775 1
Trypanosoma cruzi lanosterol synthase, putative 0.0178 0.0062 0.5
Loa Loa (eye worm) hypothetical protein 0.0614 0.1181 0.0707
Schistosoma mansoni hypothetical protein 0.0565 0.1056 0.1477
Loa Loa (eye worm) hypothetical protein 0.199 0.4707 0.4422
Trypanosoma brucei lanosterol synthase 0.0178 0.0062 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 54.6 % Vasorelaxant activity against KCl-induced contraction in Wistar rat aorta at 10 ug/ml ChEMBL. 17547457
IC50 (functional) > 40 uM Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 20402524
IC50 (functional) > 40 uM Cytotoxicity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 20402524
IC50 (functional) > 40 uM Cytotoxicity against human Jurkat cells after 48 hrs by MTT assay ChEMBL. 20402524
IC50 (functional) > 40 uM Cytotoxicity against human U937 cells after 48 hrs by MTT assay ChEMBL. 20402524
IC50 (functional) = 46.2 uM Vasorelaxant activity against KCl-induced contraction in Wistar rat aorta ChEMBL. 17547457
IC50 (ADMET) = 87.8 uM Cytotoxicity against human HeLa cells by MTT method ChEMBL. 17547457
IC50 (ADMET) = 87.8 uM Cytotoxicity against human HeLa cells by MTT method ChEMBL. 17547457

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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