Detailed information for compound 565106

Basic information

Technical information
  • TDR Targets ID: 565106
  • Name: 2-[2-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]-1H- indol-3-yl]ethanol
  • MW: 296.407 | Formula: C19H24N2O
  • H donors: 2 H acceptors: 1 LogP: 2.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCc1c([nH]c2c1cccc2)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C
  • InChi: 1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1
  • InChiKey: YAUKSCGKZYUZRH-DEYYWGMASA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-[(2S,4S,5R)-5-vinyl-2-quinuclidinyl]-1H-indol-3-yl]ethanol
  • 2-[2-[(4S,5R,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-1H-indol-3-yl]ethanol
  • cinchonamine
  • 482-28-0
  • EINECS 207-579-0

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
Onchocerca volvulus 0.0859 1 1
Toxoplasma gondii aminopeptidase n, putative 0.0089 0 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0253 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.077 0.8846 1
Loa Loa (eye worm) hypothetical protein 0.0606 0.6717 0.7593
Loa Loa (eye worm) aminopeptidase N 0.0253 0.2129 0.2407
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0239 0.195 0.9157
Trypanosoma brucei Aminopeptidase M1, putative 0.0253 0.2129 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0089 0 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0253 0.2129 0.2129
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0253 0.2129 0.2129
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0164 0.0975 0.4578
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0253 0.2129 0.2129
Schistosoma mansoni hypothetical protein 0.0205 0.1502 0.7053
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0253 0.2129 1
Trypanosoma cruzi aminopeptidase, putative 0.0253 0.2129 1
Loa Loa (eye worm) hypothetical protein 0.0239 0.195 0.2204
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0253 0.2129 1
Echinococcus granulosus geminin 0.0205 0.1502 0.1502
Schistosoma mansoni hypothetical protein 0.0205 0.1502 0.7053
Loa Loa (eye worm) hypothetical protein 0.0239 0.195 0.2204
Loa Loa (eye worm) peptidase family M1 containing protein 0.0695 0.7871 0.8898
Toxoplasma gondii aminopeptidase N protein 0.0089 0 0.5
Brugia malayi Cation transporter family protein 0.0239 0.195 0.195
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0253 0.2129 0.2129
Onchocerca volvulus 0.0239 0.195 0.195
Echinococcus multilocularis aminopeptidase N 0.0859 1 1
Echinococcus multilocularis geminin 0.0205 0.1502 0.1502
Trypanosoma brucei Aminopeptidase M1, putative 0.0253 0.2129 1
Onchocerca volvulus 0.0253 0.2129 0.2129
Trypanosoma cruzi Aminopeptidase M1, putative 0.0253 0.2129 1
Onchocerca volvulus 0.0239 0.195 0.195
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0089 0 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0089 0 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0239 0.195 0.9157
Echinococcus granulosus aminopeptidase N 0.0859 1 1
Brugia malayi hypothetical protein 0.0253 0.2129 0.2129
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0253 0.2129 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0164 0.0975 0.4578
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0253 0.2129 1
Onchocerca volvulus 0.0239 0.195 0.195
Entamoeba histolytica aminopeptidase, putative 0.0253 0.2129 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0089 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0222 0.1724 0.1949
Mycobacterium ulcerans aminopeptidase N PepN 0.0253 0.2129 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0253 0.2129 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0253 0.2129 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0253 0.2129 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0164 0.0975 0.0975
Brugia malayi Peptidase family M1 containing protein 0.0253 0.2129 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0253 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.0164 0.0975 0.1102
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0253 0.2129 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0253 0.2129 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.0975 0.1102
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0253 0.2129 0.2129
Toxoplasma gondii aminopeptidase N, putative 0.0089 0 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0253 0.2129 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0253 0.2129 0.2129

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 14.8 ug ml-1 Antiamoebic activity against Entamoeba histolytica ChEMBL. No reference
Potency (ADMET) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Entamoeba histolytica ChEMBL23

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.