Detailed information for compound 204250

Basic information

Technical information
  • TDR Targets ID: 204250
  • Name: 4-N-(2-diethylaminoethyl)quinoline-4,7-diamin e
  • MW: 258.362 | Formula: C15H22N4
  • H donors: 2 H acceptors: 1 LogP: 2.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCNc1ccnc2c1ccc(c2)N)CC
  • InChi: 1S/C15H22N4/c1-3-19(4-2)10-9-18-14-7-8-17-15-11-12(16)5-6-13(14)15/h5-8,11H,3-4,9-10,16H2,1-2H3,(H,17,18)
  • InChiKey: DOYPFMZDMUCIOD-UHFFFAOYSA-N  

Network

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Synonyms

  • N4-(2-diethylaminoethyl)quinoline-4,7-diamine
  • 2-[(7-amino-4-quinolyl)amino]ethyl-diethyl-amine
  • N-(2-diethylaminoethyl)quinoline-4,7-diamine

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
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Brugia malayi Nuclear hormone receptor E75 0.000614598 0.0144227 0.0144227
Loa Loa (eye worm) DR-78 0.000614598 0.0144227 0.0144227
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0013029 0.18469 0.18469
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0013029 0.18469 0.478853
Brugia malayi nuclear receptor NHR-88 0.000614598 0.0144227 0.0144227
Brugia malayi nuclear receptor RXR 0.000614598 0.0144227 0.0144227
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0013029 0.18469 0.18469
Brugia malayi nuclear hormone receptor 0.0013029 0.18469 0.18469
Loa Loa (eye worm) hypothetical protein 0.000688302 0.0326552 0.0326552
Schistosoma mansoni voltage-gated potassium channel 0.00187605 0.326472 0.326472
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.00211545 0.385693 0.385693
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0013029 0.18469 0.18469
Trypanosoma brucei endonuclease G, putative 0.00126556 0.175452 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00179119 0.305479 0.792027
Echinococcus multilocularis FTZ F1 alpha 0.0013029 0.18469 0.478853
Loa Loa (eye worm) hypothetical protein 0.00211545 0.385693 0.385693
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0013029 0.18469 0.18469
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0013029 0.18469 0.18469
Onchocerca volvulus Bile acid receptor homolog 0.0013029 0.18469 0.172759
Loa Loa (eye worm) nuclear receptor nhr-7B 0.000614598 0.0144227 0.0144227
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0013029 0.18469 0.18469
Echinococcus multilocularis Endonuclease G 0.00126556 0.175452 0.454901
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0013029 0.18469 0.18469
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0013029 0.18469 0.478853
Schistosoma mansoni nuclear receptor nhr-48 0.000614598 0.0144227 0.0144227
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Loa Loa (eye worm) hypothetical protein 0.000688302 0.0326552 0.0326552
Loa Loa (eye worm) hypothetical protein 0.00211545 0.385693 0.385693
Echinococcus granulosus Nuclear hormone receptor HR96 0.000614598 0.0144227 0.0373943
Trypanosoma brucei endonuclease G, putative 0.00126556 0.175452 0.5
Schistosoma mansoni nuclear receptor 0.000614598 0.0144227 0.0144227
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0013029 0.18469 0.18469
Brugia malayi hypothetical protein 0.000688302 0.0326552 0.0326552
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.00211545 0.385693 0.385693
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Schistosoma mansoni endonuclease related 0.00126556 0.175452 0.175452
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0013029 0.18469 0.18469
Schistosoma mansoni voltage-gated potassium channel 0.00187605 0.326472 0.326472
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Brugia malayi tailless protein 0.000614598 0.0144227 0.0144227
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0013029 0.18469 0.18469
Loa Loa (eye worm) hypothetical protein 0.0013029 0.18469 0.18469
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00156096 0.248527 0.5
Brugia malayi ecdysone receptor 0.000614598 0.0144227 0.0144227
Schistosoma mansoni retinoic acid receptor RXR 0.0013029 0.18469 0.18469
Trypanosoma cruzi endonuclease G, putative 0.00126556 0.175452 0.5
Schistosoma mansoni nuclear hormone receptor 0.000614598 0.0144227 0.0144227
Echinococcus multilocularis nuclear receptor nhr 48 0.000614598 0.0144227 0.0373943
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0013029 0.18469 0.478853
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.000614598 0.0144227 0.0373943
Loa Loa (eye worm) steroid hormone receptor 0.0013029 0.18469 0.18469
Echinococcus multilocularis Nuclear hormone receptor HR96 0.000614598 0.0144227 0.0373943
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0013029 0.18469 0.18469
Loa Loa (eye worm) nuclear receptor NHR-67 0.000614598 0.0144227 0.0144227
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0013029 0.18469 0.18469
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0013029 0.18469 0.18469
Brugia malayi nuclear hormone receptor family member odr-7 0.000614598 0.0144227 0.0144227
Brugia malayi conserved hypotetical protein 0.000614598 0.0144227 0.0144227
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0013029 0.18469 0.18469
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0013029 0.18469 0.18469
Brugia malayi nuclear receptor NHR-88 0.0013029 0.18469 0.18469
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Echinococcus granulosus FTZ F1 alpha 0.0013029 0.18469 0.478853
Echinococcus multilocularis ecdysone induced protein 78C 0.0013029 0.18469 0.478853
Loa Loa (eye worm) hypothetical protein 0.0013029 0.18469 0.18469
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0013029 0.18469 0.18469
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.000688302 0.0326552 0.0326552
Brugia malayi ecdysteroid receptor 0.0013029 0.18469 0.18469
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00170161 0.283319 0.734572
Echinococcus multilocularis Nuclear hormone receptor HR96 0.000614598 0.0144227 0.0373943
Loa Loa (eye worm) hypothetical protein 0.0013029 0.18469 0.18469
Brugia malayi orphan nuclear receptor NR2E1 0.000614598 0.0144227 0.0144227
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0013029 0.18469 0.18469
Brugia malayi nuclear receptor NHR-67 0.000614598 0.0144227 0.0144227
Echinococcus granulosus Nuclear hormone receptor HR96 0.000614598 0.0144227 0.0373943
Loa Loa (eye worm) hypothetical protein 0.00179119 0.305479 0.305479
Schistosoma mansoni nuclear hormone receptor 0.0013029 0.18469 0.18469
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Brugia malayi Nuclear hormone receptor-like 1 0.000688302 0.0326552 0.0326552
Echinococcus granulosus Endonuclease G 0.00126556 0.175452 0.454901
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0013029 0.18469 0.478853
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00156096 0.248527 0.5
Schistosoma mansoni nuclear receptor 0.000614598 0.0144227 0.0144227
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0013029 0.18469 0.18469
Brugia malayi Nuclear hormone receptor E75 0.000614598 0.0144227 0.0144227
Schistosoma mansoni thyroid hormone receptor 0.0013029 0.18469 0.18469
Brugia malayi nuclear hormone receptor family member nhr-6 0.000614598 0.0144227 0.0144227
Loa Loa (eye worm) hypothetical protein 0.0013029 0.18469 0.18469
Loa Loa (eye worm) hypothetical protein 0.000688302 0.0326552 0.0326552
Brugia malayi hypothetical protein 0.000688302 0.0326552 0.0326552
Loa Loa (eye worm) hypothetical protein 0.0013029 0.18469 0.18469
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0013029 0.18469 0.18469
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00179119 0.305479 0.792027
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.00126556 0.175452 0.5
Leishmania major endonuclease G, putative 0.00126556 0.175452 0.5
Loa Loa (eye worm) nuclear hormone receptor 0.000614598 0.0144227 0.0144227
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0013029 0.18469 0.18469
Brugia malayi photoreceptor-specific nuclear receptor 0.0013029 0.18469 0.18469
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0013029 0.18469 0.478853
Loa Loa (eye worm) hypothetical protein 0.000688302 0.0326552 0.0326552
Brugia malayi hypothetical protein 0.000614598 0.0144227 0.0144227
Trypanosoma cruzi endonuclease G, putative 0.00126556 0.175452 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0013029 0.18469 0.18469
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0013029 0.18469 0.18469
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.00170161 0.283319 0.283319
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.00126556 0.175452 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0013029 0.18469 0.18469
Brugia malayi Nuclear hormone receptor-like 1 0.000688302 0.0326552 0.0326552
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.000614598 0.0144227 0.0144227
Onchocerca volvulus 0.00211545 0.385693 0.376703
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.000688302 0.0326552 0.0846663
Loa Loa (eye worm) hypothetical protein 0.000688302 0.0326552 0.0326552
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0013029 0.18469 0.478853
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0013029 0.18469 0.478853
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0013029 0.18469 0.172759
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0013029 0.18469 0.478853
Brugia malayi endonuclease G, mitochondrial precursor 0.00126556 0.175452 0.175452
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.000614598 0.0144227 0.0373943
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0013029 0.18469 0.478853
Schistosoma mansoni nuclear hormone receptor 0.000614598 0.0144227 0.0144227
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0013029 0.18469 0.18469
Loa Loa (eye worm) hypothetical protein 0.0013029 0.18469 0.18469
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0013029 0.18469 0.172759
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.00211545 0.385693 0.385693
Onchocerca volvulus 0.00211545 0.385693 0.376703
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.000614598 0.0144227 0.0373943
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0013029 0.18469 0.478853
Loa Loa (eye worm) hypothetical protein 0.0013029 0.18469 0.18469
Loa Loa (eye worm) hypothetical protein 0.0014604 0.223652 0.223652
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.00459877 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.000614598 0.0144227 0.0373943
Echinococcus multilocularis thyroid hormone receptor alpha 0.0013029 0.18469 0.478853
Brugia malayi nuclear receptor RXR 0.000688302 0.0326552 0.0326552
Schistosoma mansoni coup transcription factor 0.0013029 0.18469 0.18469
Loa Loa (eye worm) hypothetical protein 0.0013029 0.18469 0.18469
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Brugia malayi Steroid receptor seven-up type 2 0.0013029 0.18469 0.18469
Brugia malayi hypothetical protein 0.000614598 0.0144227 0.0144227
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Echinococcus multilocularis ectonucleotide 0.00179119 0.305479 0.792027
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.00211545 0.385693 0.385693
Schistosoma mansoni retinoid-x-receptor (RXR) 0.000688302 0.0326552 0.0326552
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0013029 0.18469 0.18469
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.000614598 0.0144227 0.0144227
Echinococcus granulosus nuclear receptor 2DBD gamma 0.000614598 0.0144227 0.0373943
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Echinococcus granulosus ecdysone induced protein 78C 0.0013029 0.18469 0.478853
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.000688302 0.0326552 0.0846663
Echinococcus granulosus thyroid hormone receptor alpha 0.000614598 0.0144227 0.0373943
Trypanosoma brucei endonuclease G, putative 0.00126556 0.175452 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.000614598 0.0144227 0.0144227
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.00126556 0.175452 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0013029 0.18469 0.478853
Brugia malayi Thrombospondin type 1 domain containing protein 0.00459877 1 1
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Onchocerca volvulus 0.00459877 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Loa Loa (eye worm) hypothetical protein 0.00211545 0.385693 0.385693
Loa Loa (eye worm) hypothetical protein 0.000614598 0.0144227 0.0144227
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0013029 0.18469 0.18469
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.000688302 0.0326552 0.0326552
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.00126556 0.175452 0.5
Onchocerca volvulus 0.0013029 0.18469 0.172759
Schistosoma mansoni steroid hormone receptor ad4bp 0.0013029 0.18469 0.18469
Brugia malayi nuclear hormone receptor 0.000614598 0.0144227 0.0144227
Brugia malayi Nuclear hormone receptor-like 1 0.0013029 0.18469 0.18469
Schistosoma mansoni thyroid hormone receptor 0.0013029 0.18469 0.18469
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00211545 0.385693 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00170161 0.283319 0.734572
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0013029 0.18469 0.478853
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.00170161 0.283319 0.283319
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.00211545 0.385693 0.385693
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0013029 0.18469 0.18469
Schistosoma mansoni hypothetical protein 0.00459877 1 1
Brugia malayi steroid hormone receptor 0.0013029 0.18469 0.18469
Schistosoma mansoni zinc finger protein 0.000614598 0.0144227 0.0144227
Echinococcus granulosus ectonucleotide 0.00179119 0.305479 0.792027
Echinococcus granulosus nuclear receptor nhr 48 0.000614598 0.0144227 0.0373943
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0013029 0.18469 0.478853

Activities

Activity type Activity value Assay description Source Reference
BHIA50 (functional) > 20 Beta-hematin inhibitory activity in equivalents of aminoquinoline relative to hematin causing 50% inhibition ChEMBL. 12139464
IC50 (functional) > 4830 nM Normalised IC50 was measured ChEMBL. 12139464
IC50 (functional) > 5000 nM In vitro anti-plasmodial activity against the chloroquine-sensitive D10 strain of plasmodium falciparum ChEMBL. 12139464
IC50 (functional) > 5000 nM In vitro anti-plasmodial activity against the chloroquine-sensitive D10 strain of plasmodium falciparum ChEMBL. 12139464
Log K (ADMET) = 4.35 Association constant of hematin-aminoquinoline complex formation reported by spectrophotometric titration in aqueous dimethyl sulfoxide(DMSO) at pH 7.5 ChEMBL. 12139464
NI (functional) 0 Inhibition of beta hematin formation as determined by infrared spectroscopy; NI means no inhibition ChEMBL. 12139464
pKa1 (ADMET) = 8.36000000000002 Acid dissociation constant of the quinolinium cation ChEMBL. 12139464
pKa2 (ADMET) = 10.02 Acid dissociation constant of the tertiary ammonium group ChEMBL. 12139464

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 12139464

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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