Detailed information for compound 84346

Basic information

Technical information
  • TDR Targets ID: 84346
  • Name: 1-N,1-N-diethyl-4-N-(2-phenylquinolin-4-yl)pe ntane-1,4-diamine
  • MW: 361.523 | Formula: C24H31N3
  • H donors: 1 H acceptors: 1 LogP: 5.75 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCCC(Nc1cc(nc2c1cccc2)c1ccccc1)C)CC
  • InChi: 1S/C24H31N3/c1-4-27(5-2)17-11-12-19(3)25-24-18-23(20-13-7-6-8-14-20)26-22-16-10-9-15-21(22)24/h6-10,13-16,18-19H,4-5,11-12,17H2,1-3H3,(H,25,26)
  • InChiKey: JHXAMHYEYLEFAG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N1,N1-diethyl-N4-(2-phenyl-4-quinolyl)pentane-1,4-diamine
  • N1,N1-diethyl-N4-(2-phenylquinolin-4-yl)pentane-1,4-diamine
  • diethyl-[4-[(2-phenyl-4-quinolyl)amino]pentyl]amine
  • N,N-diethyl-N'-(2-phenylquinolin-4-yl)pentane-1,4-diamine
  • N,N-diethyl-N'-(2-phenyl-4-quinolyl)pentane-1,4-diamine
  • 7254-53-7 (PHOSPHATE SALT)
  • AIDS-155956
  • AIDS155956
  • NSC56608 (PHOSPHATE SALT)
  • Phosphoric acid compound with N~1~,N~1~-diethyl-N~4~-(2-phenyl-4-quinolinyl)-1,4-pentanediamine (1:1)

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcium channel, voltage-dependent, alpha 2/delta subunit 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
Echinococcus granulosus voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cache domain containing protein calcium channel, voltage-dependent, alpha 2/delta subunit 1 1091 aa 1161 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1098 1 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0443 0.3413 0.2697
Echinococcus granulosus dihydrofolate reductase 0.1098 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.042 0.3176 0.5
Schistosoma mansoni dihydrofolate reductase 0.1098 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.042 0.3176 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.042 0.3176 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0443 0.3413 0.2697
Echinococcus multilocularis dihydrofolate reductase 0.1098 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1098 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.1098 1 0.5
Brugia malayi Dihydrofolate reductase 0.1098 1 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0193 0.0898 0.0898
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1098 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.1098 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.042 0.3176 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.042 0.3176 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.042 0.3176 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 960 nM Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]-gabapentin in human brain membrane (A710 membrane) ChEMBL. 15050626
IC50 (binding) = 960 nM Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]-gabapentin in human brain membrane (A710 membrane) ChEMBL. 15050626

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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