Detailed information for compound 374124

Basic information

Technical information
  • TDR Targets ID: 374124
  • Name: N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3, 8-trimethylquinolin-4-amine
  • MW: 374.522 | Formula: C24H30N4
  • H donors: 1 H acceptors: 1 LogP: 5.23 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1C)c1ccc(cc1)Nc1c(C)c(C)nc2c1cccc2C
  • InChi: 1S/C24H30N4/c1-16-7-6-8-22-23(16)25-19(4)18(3)24(22)26-20-9-11-21(12-10-20)28-14-13-27(5)17(2)15-28/h6-12,17H,13-15H2,1-5H3,(H,25,26)
  • InChiKey: ONMSNZLMBSAGLW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3,8-trimethyl-quinolin-4-amine
  • N-[4-(3,4-dimethyl-1-piperazinyl)phenyl]-2,3,8-trimethyl-4-quinolinamine
  • [4-(3,4-dimethylpiperazino)phenyl]-(2,3,8-trimethyl-4-quinolyl)amine
  • [4-(3,4-dimethylpiperazin-1-yl)phenyl]-(2,3,8-trimethyl-4-quinolyl)amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor alpha 2B Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2A Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2C 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
Echinococcus granulosus biogenic amine 5HT receptor 0.025 0.93 0.93
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0264 1 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.025 0.93 0.93
Schistosoma mansoni biogenic amine (5HT) receptor 0.025 0.93 0.93
Loa Loa (eye worm) hypothetical protein 0.025 0.93 0.93
Treponema pallidum sodium- and chloride- dependent transporter 0.0059 0 0.5
Echinococcus multilocularis serotonin receptor 0.025 0.93 0.93
Schistosoma mansoni vesicular acetylcholine transporter 0.0264 1 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0264 1 1
Echinococcus multilocularis serotonin receptor 0.025 0.93 0.93
Echinococcus multilocularis vesicular acetylcholine transporter 0.0264 1 1

Activities

Activity type Activity value Assay description Source Reference
KB (functional) = 22 nM Antagonist activity at human ADRA2C expressed in CHO cell membrane assessed as inhibition of epinephrine-induced [35S]GTPgammaS binding ChEMBL. 17034141
Kb (functional) = 22 nM Antagonist activity at human ADRA2C expressed in CHO cell membrane assessed as inhibition of epinephrine-induced [35S]GTPgammaS binding ChEMBL. 17034141
KB (functional) > 3000 nM Antagonist activity at human ADRA2B expressed in CHO cell membrane assessed as inhibition of epinephrine-induced [35S]GTPgammaS binding ChEMBL. 17034141
Kb (functional) > 3000 nM Antagonist activity at human ADRA2B expressed in CHO cell membrane assessed as inhibition of epinephrine-induced [35S]GTPgammaS binding ChEMBL. 17034141
KB (functional) = 8100 nM Antagonist activity at human ADRA2A expressed in CHO cell membrane assessed as inhibition of epinephrine-induced [35S]GTPgammaS binding ChEMBL. 17034141
Kb (functional) = 8100 nM Antagonist activity at human ADRA2A expressed in CHO cell membrane assessed as inhibition of epinephrine-induced [35S]GTPgammaS binding ChEMBL. 17034141
Ki (binding) = 8.161 Binding affinity to human cloned Alpha-2C adrenergic receptor ChEMBL. 21277656
Ki (binding) = 6.9 nM Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells ChEMBL. 17034141
Ki (binding) = 6.9 nM Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells ChEMBL. 17034141
Ki (binding) = 1100 nM Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells ChEMBL. 17034141
Ki (binding) = 1100 nM Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells ChEMBL. 17034141
Ki (binding) = 1900 nM Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells ChEMBL. 17034141
Ki (binding) = 1900 nM Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells ChEMBL. 17034141

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

2 literature references were collected for this gene.

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