Detailed information for compound 1847710

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 246.345 | Formula: C16H22O2
  • H donors: 2 H acceptors: 2 LogP: 3.61 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C1CC[C@]2([C@@H](C1)CC[C@@H]2O)C
  • InChi: 1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12?,13-,15+,16+/m1/s1
  • InChiKey: CEOUGJNTPKXUFS-NIWVVSBJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens estrogen receptor 1 Starlite/ChEMBL No references
Homo sapiens estrogen receptor 2 (ER beta) Starlite/ChEMBL No 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
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei protein kinase, putative 0.3523 1 1
Echinococcus multilocularis Protein lozenge 0.0059 0.0059 0.0059
Trichomonas vaginalis CMGC family protein kinase 0.3523 1 1
Loa Loa (eye worm) runx1 0.0059 0.0059 0.0059
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.3523 1 1
Schistosoma mansoni hypothetical protein 0.0166 0.0367 0.0367
Schistosoma mansoni hypothetical protein 0.0166 0.0367 0.0367
Echinococcus multilocularis mitogen activated protein kinase 0.3523 1 1
Loa Loa (eye worm) hypothetical protein 0.0468 0.1234 0.1234
Trichomonas vaginalis CMGC family protein kinase 0.3523 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0243 0.0588 1
Onchocerca volvulus 0.0468 0.1234 1
Mycobacterium ulcerans beta-lactamase 0.0038 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.3523 1 1
Trichomonas vaginalis CMGC family protein kinase 0.3523 1 1
Giardia lamblia Kinase, CMGC MAPK 0.3523 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.3523 1 1
Echinococcus granulosus mitogen activated protein kinase 0.3523 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.3523 1 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.3523 1 1
Plasmodium vivax hypothetical protein, conserved 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0468 0.1234 0.1234
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.3523 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.3523 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.3523 1 1
Mycobacterium leprae Probable lipase LipE 0.0038 0 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.3523 1 1
Brugia malayi hypothetical protein 0.0468 0.1234 0.1234
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.3523 1 1
Echinococcus granulosus geminin 0.0166 0.0367 0.0367
Schistosoma mansoni lozenge 0.0059 0.0059 0.0059
Mycobacterium leprae conserved hypothetical protein 0.0038 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.3523 1 1
Trichomonas vaginalis CMGC family protein kinase 0.3523 1 1
Mycobacterium ulcerans lipase LipD 0.0038 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0038 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.3523 1 1
Echinococcus multilocularis geminin 0.0166 0.0367 0.0367

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 7.5 Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay ChEMBL. No reference
EC50 (binding) = 9.4 Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay ChEMBL. No reference
Efficacy (binding) = 82 % Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay relative to estradiol ChEMBL. No reference
Efficacy (binding) = 127 % Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay relative to estradiol ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.