Detailed information for compound 1579996

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.457 | Formula: C21H26N4O2
  • H donors: 2 H acceptors: 2 LogP: 2.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1cccc(c1)NC(=O)c1cncc(c1)N1C[C@@H]2[C@H](C1)CNC2)C
  • InChi: 1S/C21H26N4O2/c1-14(2)27-20-5-3-4-18(7-20)24-21(26)15-6-19(11-23-8-15)25-12-16-9-22-10-17(16)13-25/h3-8,11,14,16-17,22H,9-10,12-13H2,1-2H3,(H,24,26)/t16-,17+
  • InChiKey: FUTUTLPXDGYCPP-CALCHBBNSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.079 0.5
Leishmania major hypothetical protein, conserved 0.0041 0.079 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.079 0.5
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0041 0.079 0.079
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.026 1 1
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0041 0.079 0.079
Mycobacterium tuberculosis Conserved protein 0.0041 0.079 0.5
Brugia malayi nicalin 0.0041 0.079 0.079
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.026 1 1
Schistosoma mansoni nicalin (M28 family) 0.0041 0.079 0.079
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0041 0.079 0.079
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0041 0.079 0.079
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0041 0.079 0.5
Loa Loa (eye worm) leucyl aminopeptidase 0.0041 0.079 0.079
Schistosoma mansoni Fxna peptidase (M28 family) 0.0041 0.079 0.079
Loa Loa (eye worm) hypothetical protein 0.026 1 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.0041 0.079 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0041 0.079 0.5
Mycobacterium ulcerans hypothetical protein 0.0041 0.079 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0041 0.079 0.079
Loa Loa (eye worm) hypothetical protein 0.0041 0.079 0.079
Onchocerca volvulus 0.0041 0.079 0.079
Onchocerca volvulus Glutaminyl cyclase homolog 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.079 0.079
Loa Loa (eye worm) hypothetical protein 0.0041 0.079 0.079
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.026 1 1
Toxoplasma gondii peptidase, M28 family protein 0.0041 0.079 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0041 0.079 0.079
Toxoplasma gondii hypothetical protein 0.0041 0.079 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0041 0.079 0.079
Leishmania major glutaminyl cyclase, putative 0.0041 0.079 0.5
Trypanosoma brucei glutaminyl cyclase, putative 0.0041 0.079 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.079 0.079
Brugia malayi leucyl aminopeptidase 0.0041 0.079 0.079
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0041 0.079 0.079
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0041 0.079 0.079
Trypanosoma cruzi glutaminyl cyclase, putative 0.0041 0.079 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.079 0.5
Brugia malayi FXNA 0.0041 0.079 0.079
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0041 0.079 0.079
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0041 0.079 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 30 uM Partial agonist activity at human nAChR alpha4beta2 receptor expressed in human HEK293 cells assessed as calcium flux by FLIPR assay ChEMBL. 21962147
Emax (functional) = 9 % Partial agonist activity at human nAChR alpha4beta2 receptor expressed in human HEK293 cells assessed as calcium flux by FLIPR assay relative to nicotine ChEMBL. 21962147
Ki (binding) = 8.96 Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane ChEMBL. 21962147
Ki (binding) = 1.1 nM Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane ChEMBL. 21962147

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.

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