Detailed information for compound 349580

Basic information

Technical information
  • TDR Targets ID: 349580
  • Name: 2-N-[3-[4-(3-aminopropylamino)butylamino]prop yl]-4-N,3,3-trimethyl-4-N-phenyl-4H-quinoline -2,4-diamine
  • MW: 464.689 | Formula: C28H44N6
  • H donors: 4 H acceptors: 0 LogP: 3.64 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCNCCCCNCCCNC1=Nc2ccccc2C(C1(C)C)N(c1ccccc1)C
  • InChi: 1S/C28H44N6/c1-28(2)26(34(3)23-13-5-4-6-14-23)24-15-7-8-16-25(24)33-27(28)32-22-12-21-31-19-10-9-18-30-20-11-17-29/h4-8,13-16,26,30-31H,9-12,17-22,29H2,1-3H3,(H,32,33)
  • InChiKey: PEOHNOWDCJWHSD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N2-[3-[4-(3-aminopropylamino)butylamino]propyl]-N4,3,3-trimethyl-N4-phenyl-4H-quinoline-2,4-diamine
  • N2-[3-[4-(3-azanylpropylamino)butylamino]propyl]-N4,3,3-trimethyl-N4-phenyl-4H-quinoline-2,4-diamine
  • [2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3,3-dimethyl-4H-quinolin-4-yl]-methyl-phenyl-amine
  • N-[3-[4-(3-aminopropylamino)butylamino]propyl]-N',3,3-trimethyl-N'-phenyl-4H-quinoline-2,4-diamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Phosphodiesterase 1 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic Phosphodiesterase 1   530 aa 478 aa 48.1 %
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic Phosphodiesterase 1   530 aa 488 aa 45.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Aph-1 protein, putative 0.0199 0.339 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0159 0.2541 0.2455
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0159 0.2541 0.2455
Loa Loa (eye worm) PDE1B protein 0.0241 0.4277 0.4277
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0208 0.0208
Loa Loa (eye worm) calcium channel 0.0159 0.2541 0.2541
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0511 1 1
Trypanosoma brucei Aph-1 protein, putative 0.0199 0.339 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0241 0.4277 0.4155
Loa Loa (eye worm) voltage-dependent calcium channel 0.0045 0.0114 0.0114
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0159 0.2541 0.2455
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0241 0.4277 0.2326
Trypanosoma cruzi Aph-1 protein, putative 0.0199 0.339 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0208 0.0208
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0241 0.4277 0.2326
Schistosoma mansoni gamma-secretase subunit aph-1 0.0511 1 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0159 0.2541 0.2383
Echinococcus multilocularis gamma secretase subunit aph 1 0.0511 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0045 0.0114 1
Echinococcus granulosus voltage dependent calcium channel 0.0159 0.2541 0.2455
Echinococcus granulosus gamma secretase subunit aph 1 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0114 0.0114
Loa Loa (eye worm) hypothetical protein 0.0159 0.2541 0.2541
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0241 0.4277 0.4211

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (functional) = 0.02 nmol/mg Intracellular level of putrescine in L1210 cells in the presence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 0.02 nmol/mg Intracellular level of putrescine in L1210 cells in the presence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 0.41 nmol/mg Intracellular level of putrescine in L1210 cells in the absence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 0.41 nmol/mg Intracellular level of putrescine in L1210 cells in the absence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 0.6 nmol/mg Intracellular level of spermidine in L1210 cells in the presence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 0.6 nmol/mg Intracellular level of spermidine in L1210 cells in the presence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 1.8 nmol/mg Intracellular level of conjugate in L1210 cells in the absence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 1.8 nmol/mg Intracellular level of conjugate in L1210 cells in the absence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 2.6 nmol/mg Intracellular level of conjugate in L1210 cells in the presence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 2.6 nmol/mg Intracellular level of conjugate in L1210 cells in the presence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (ADMET) = 3.2 nmol/mg Cellular uptake in CHO-MG cells at 50 uM ChEMBL. 16392808
Drug uptake (ADMET) = 3.3 nmol/mg Cellular uptake in CHO cells at 50 uM ChEMBL. 16392808
Drug uptake (functional) = 7.6 nmol/mg Intracellular level of spermine in L1210 cells in the presence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 7.6 nmol/mg Intracellular level of spermine in L1210 cells in the presence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 9.5 nmol/mg Intracellular level of spermine in L1210 cells in the absence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 9.5 nmol/mg Intracellular level of spermine in L1210 cells in the absence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 16 nmol/mg Intracellular level of spermidine in L1210 cells in the absence of DFMO at 10 uM ChEMBL. 16392808
Drug uptake (functional) = 16 nmol/mg Intracellular level of spermidine in L1210 cells in the absence of DFMO at 10 uM ChEMBL. 16392808
IC50 (functional) = 2.3 uM Inhibition of cell growth in L1210 cells in the presence of DFMO ChEMBL. 16392808
IC50 (functional) = 2.3 uM Inhibition of cell growth in L1210 cells in the presence of DFMO ChEMBL. 16392808
IC50 (binding) = 8 uM Inhibition of bovine calmodulin-activated cAMP dependent phosphodiesterase ChEMBL. 16392808
IC50 (binding) = 8 uM Inhibition of bovine calmodulin-activated cAMP dependent phosphodiesterase ChEMBL. 16392808
Selectivity ratio (functional) = 1 Selectivity for uptake CHO cell line over CHO-MG cell line at 50 uM ChEMBL. 16392808

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 16392808

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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