Detailed information for compound 1488885

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)[C@H]1CC[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-/m0/s1
  • InChiKey: CEOUGJNTPKXUFS-XRGAULLZSA-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
Plasmodium vivax hypothetical protein, conserved 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0468 0.1234 0.1234
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 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 brucei mitogen activated protein kinase 4, putative 0.3523 1 1
Mycobacterium leprae Probable lipase LipE 0.0038 0 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.3523 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.3523 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.3523 1 1
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.3523 1 1
Mycobacterium ulcerans 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 leprae conserved hypothetical protein 0.0038 0 0.5
Schistosoma mansoni lozenge 0.0059 0.0059 0.0059
Echinococcus granulosus geminin 0.0166 0.0367 0.0367
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.3523 1 1
Brugia malayi hypothetical protein 0.0468 0.1234 0.1234
Echinococcus multilocularis geminin 0.0166 0.0367 0.0367
Trichomonas vaginalis CMGC family protein kinase 0.3523 1 1
Echinococcus multilocularis Protein lozenge 0.0059 0.0059 0.0059
Trypanosoma brucei protein kinase, putative 0.3523 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.3523 1 1
Loa Loa (eye worm) runx1 0.0059 0.0059 0.0059
Onchocerca volvulus 0.0468 0.1234 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0243 0.0588 1
Trichomonas vaginalis CMGC family protein kinase 0.3523 1 1
Loa Loa (eye worm) hypothetical protein 0.0468 0.1234 0.1234
Schistosoma mansoni hypothetical protein 0.0166 0.0367 0.0367
Echinococcus multilocularis mitogen activated protein kinase 0.3523 1 1
Schistosoma mansoni hypothetical protein 0.0166 0.0367 0.0367
Echinococcus granulosus mitogen activated protein kinase 0.3523 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.3523 1 1
Giardia lamblia Kinase, CMGC MAPK 0.3523 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.3523 1 1
Trichomonas vaginalis CMGC family protein kinase 0.3523 1 1
Mycobacterium ulcerans beta-lactamase 0.0038 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 4.2 % Activity at human ERalpha expressed in HEK293 cells assessed as relative transcription activation by estrogen response element-lucifease assay relative to estradiol ChEMBL. 21190382
Activity (binding) = 164 % Activity at human ERbeta expressed in HEK293 cells assessed as relative transcription activation by estrogen response element-lucifease assay relative to estradiol ChEMBL. 21190382
RBA (binding) = 1.47 Binding affinity to ERalpha (unknown origin) relative to estradiol ChEMBL. 25027938
RBA (binding) = 21.5 Binding affinity to ERbeta (unknown origin) relative to estradiol ChEMBL. 25027938
RBA (binding) = 1.47 % Displacement of [3H]estradiol from human ERalpha after 18 to 24 hrs relative to estradiol ChEMBL. 21190382
RBA (binding) = 1.5 % Binding affinity to ERalpha (unknown origin) relative to estradiol ChEMBL. 24708493
RBA (binding) = 21.5 % Displacement of [3H]estradiol from human ERbeta after 18 to 24 hrs relative to estradiol ChEMBL. 21190382
RBA (binding) = 22 % Binding affinity to ERbeta (unknown origin) relative to estradiol ChEMBL. 24708493

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

3 literature references were collected for this gene.

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