Detailed information for compound 26728

Basic information

Technical information
  • TDR Targets ID: 26728
  • Name: N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-y l)phenyl]quinolin-4-yl]ethane-1,2-diamine
  • MW: 389.536 | Formula: C24H31N5
  • H donors: 1 H acceptors: 1 LogP: 3.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCNc1cc(nc2c1cccc2)c1ccc(cc1)N1CCN(CC1)C)C
  • InChi: 1S/C24H31N5/c1-27(2)13-12-25-24-18-23(26-22-7-5-4-6-21(22)24)19-8-10-20(11-9-19)29-16-14-28(3)15-17-29/h4-11,18H,12-17H2,1-3H3,(H,25,26)
  • InChiKey: VLRDLNVGQBSZFM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-quinolyl]ethane-1,2-diamine
  • N',N'-dimethyl-N-[2-[4-(4-methyl-1-piperazinyl)phenyl]-4-quinolyl]ethane-1,2-diamine
  • dimethyl-[2-[[2-[4-(4-methylpiperazino)phenyl]-4-quinolyl]amino]ethyl]amine
  • 2-dimethylaminoethyl-[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-quinolyl]amine

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
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0192 0.0682 0.0682
Plasmodium falciparum plasmepsin IV 0.0304 0.1364 0.139
Plasmodium vivax aspartyl protease, putative 0.1078 0.61 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0192 0.0682 0.0682
Plasmodium falciparum plasmepsin VI 0.0304 0.1364 0.139
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0192 0.0682 0.0682
Plasmodium falciparum plasmepsin VIII, putative 0.0192 0.0682 0.0151
Plasmodium falciparum plasmepsin VII 0.0192 0.0682 0.0151
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0304 0.1364 0.139
Plasmodium falciparum plasmepsin V 0.0192 0.0682 0.0151
Trypanosoma brucei RNA helicase, putative 0.0081 0 0.5
Onchocerca volvulus 0.0192 0.0682 0.5
Brugia malayi Eukaryotic aspartyl protease family protein 0.0192 0.0682 0.5
Plasmodium falciparum plasmepsin I 0.0304 0.1364 0.139
Loa Loa (eye worm) hypothetical protein 0.0304 0.1364 1
Plasmodium vivax aspartyl proteinase, putative 0.0192 0.0682 0.0151
Plasmodium vivax aspartyl proteinase, putative 0.0304 0.1364 0.139
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0192 0.0682 0.0682
Brugia malayi hypothetical protein 0.0192 0.0682 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0304 0.1364 1
Plasmodium vivax aspartyl protease, putative 0.0192 0.0682 0.0151
Toxoplasma gondii aspartyl protease ASP1 0.0304 0.1364 0.139
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0192 0.0682 0.0682
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0192 0.0682 0.0682
Plasmodium vivax plasmepsin V, putative 0.0192 0.0682 0.0151
Plasmodium vivax aspartyl protease, putative 0.1078 0.61 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0192 0.0682 0.5
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0231 0.0923 0.0923
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0192 0.0682 0.0151
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0192 0.0682 0.0682
Plasmodium falciparum plasmepsin III 0.0192 0.0682 0.0151
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0304 0.1364 0.5
Brugia malayi aspartic protease BmAsp-2, identical 0.0192 0.0682 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0192 0.0682 0.0682
Plasmodium falciparum plasmepsin X 0.1078 0.61 1
Brugia malayi Pepsin A precursor 0.0192 0.0682 0.5
Brugia malayi hypothetical protein 0.0192 0.0682 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.1716 1 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0192 0.0682 0.0682
Plasmodium falciparum plasmepsin IX 0.1078 0.61 1
Toxoplasma gondii aspartyl protease ASP3 0.1078 0.61 1
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1273 0.7292 0.7292
Plasmodium falciparum plasmepsin II 0.0304 0.1364 0.139
Onchocerca volvulus 0.0192 0.0682 0.5
Toxoplasma gondii aspartyl protease 0.0192 0.0682 0.0151
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0304 0.1364 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0304 0.1364 0.5
Plasmodium vivax plasmepsin IV, putative 0.0304 0.1364 0.139
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0304 0.1364 0.1364

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -9.12 Inhibition of CpG-oligodeoxynucleotides-induced immunostimulation in mouse WEHI 231 cells ChEMBL. 17049254
Log 1/EC50 (functional) = 9.12 Ability to reverse action of CpG-ODN on WEHI 231 murine B-cell lymphoma cells ChEMBL. 12646034
Log EC50 (functional) = 9.12 Inhibition of CpG-oligodeoxynucleotides-induced immunostimulation in mouse WEHI 231 cells ChEMBL. 17049254

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17049254

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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