Detailed information for compound 304897

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.507 | Formula: C21H34N2O2
  • H donors: 1 H acceptors: 1 LogP: 4.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(C(C)C)c(c(c1)C(C)C)N
  • InChi: 1S/C21H34N2O2/c1-6-25-21(24)17-7-9-23(10-8-17)13-16-11-18(14(2)3)20(22)19(12-16)15(4)5/h11-12,14-15,17H,6-10,13,22H2,1-5H3
  • InChiKey: XCXBEPOAEKIMBG-UHFFFAOYSA-N  

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
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0081 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Trypanosoma brucei Carboxypeptidase-like protein 0.0081 0 0.5
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0473 1 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0081 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0081 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0081 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0081 0 0.5
Onchocerca volvulus 0.0473 1 1
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0081 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0133 0.1325 0.1672
Brugia malayi Zinc carboxypeptidase family protein 0.0081 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0081 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0081 0 0.5
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0081 0 0.5
Onchocerca volvulus 0.0473 1 1
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0081 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0081 0 0.5
Toxoplasma gondii flagellar/basal body protein 0.0081 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.1657 0.209
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0081 0 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0093 0.0313 0.0313
Onchocerca volvulus 0.0473 1 1
Loa Loa (eye worm) hypothetical protein 0.0392 0.7928 1
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0473 1 1
Onchocerca volvulus 0.0473 1 1
Brugia malayi Carboxypeptidase A2 precursor 0.0081 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.0081 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0081 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.0402 0.0507
Trypanosoma cruzi Carboxypeptidase-like protein 0.0081 0 0.5
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0081 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0081 0 0.5
Trypanosoma cruzi zinc carboxypeptidase, putative 0.0081 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0081 0 0.5
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0473 1 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Toxoplasma gondii zinc carboxypeptidase, putative 0.0081 0 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0143 0.1568 0.1568
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0081 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0081 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0081 0 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0081 0 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0081 0 0.5

Activities

Activity type Activity value Assay description Source Reference
HD50 (functional) = 14.4 uM kg-1 In vivo anaesthetic activity of the compound after intravenous administration in MF-1 mice was determined by loss of righting reflex using probit analysis ChEMBL. 11294393
HD50 (functional) = 14.4 uM kg-1 In vivo anaesthetic activity of the compound after intravenous administration in MF-1 mice was determined by loss of righting reflex using probit analysis ChEMBL. 11294393
IC50 (binding) uM Inhibition of [35S]-TBPS binding to Gamma-aminobutyric-acid A (GABA-A) receptor of rat whole brain membranes (inactive) ChEMBL. 11294393
IC50 (binding) 0 uM Inhibition of [35S]-TBPS binding to Gamma-aminobutyric-acid A (GABA-A) receptor of rat whole brain membranes (inactive) ChEMBL. 11294393

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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