Detailed information for compound 252966

Basic information

Technical information
  • TDR Targets ID: 252966
  • Name: N'-(7-chloroquinolin-4-yl)-N,N-diethylpentane -1,5-diamine
  • MW: 319.872 | Formula: C18H26ClN3
  • H donors: 1 H acceptors: 1 LogP: 4.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCCCCNc1ccnc2c1ccc(c2)Cl)CC
  • InChi: 1S/C18H26ClN3/c1-3-22(4-2)13-7-5-6-11-20-17-10-12-21-18-14-15(19)8-9-16(17)18/h8-10,12,14H,3-7,11,13H2,1-2H3,(H,20,21)
  • InChiKey: KASRWENZOKSTKQ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N'-(7-chloro-4-quinolyl)-N,N-diethyl-pentane-1,5-diamine
  • N'-(7-chloro-4-quinolyl)-N,N-diethylpentane-1,5-diamine
  • N'-(7-chloroquinolin-4-yl)-N,N-diethyl-pentane-1,5-diamine
  • 5-[(7-chloro-4-quinolyl)amino]pentyl-diethyl-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
Echinococcus granulosus acetylcholinesterase 0.00654868 0.756983 0.756983
Echinococcus granulosus acetylcholinesterase 0.00654868 0.756983 0.756983
Loa Loa (eye worm) hypothetical protein 0.00580797 0.503492 0.503492
Trypanosoma brucei histone deacetylase, putative 0.00433673 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.00654868 0.756983 0.756983
Plasmodium vivax histone deacetylase, putative 0.00433673 0 0.5
Trypanosoma brucei histone deacetylase 4 0.00433673 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.00654868 0.756983 0.756983
Loa Loa (eye worm) hypothetical protein 0.00580797 0.503492 0.503492
Toxoplasma gondii peptidase family M13 protein 0.00725879 1 1
Loa Loa (eye worm) hypothetical protein 0.00725879 1 1
Loa Loa (eye worm) hypothetical protein 0.00451977 0.0626407 0.0626407
Mycobacterium leprae probable zinc metalloprotease 0.00725879 1 0.5
Loa Loa (eye worm) hypothetical protein 0.00597059 0.559148 0.559148
Brugia malayi Carboxylesterase family protein 0.00654868 0.756983 0.756983
Echinococcus multilocularis carboxylesterase 5A 0.00654868 0.756983 0.756983
Loa Loa (eye worm) hypothetical protein 0.00580797 0.503492 0.503492
Loa Loa (eye worm) hypothetical protein 0.00654868 0.756983 0.756983
Loa Loa (eye worm) hypothetical protein 0.00725879 1 1
Leishmania major histone deacetylase, putative 0.00433673 0 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.00580797 0.503492 0.503492
Mycobacterium ulcerans zinc metalloprotease 0.00725879 1 0.5
Loa Loa (eye worm) hypothetical protein 0.00597059 0.559148 0.559148
Onchocerca volvulus 0.00451977 0.0626407 0.5
Loa Loa (eye worm) hypothetical protein 0.00597059 0.559148 0.559148
Trypanosoma cruzi histone deacetylase, putative 0.00433673 0 0.5
Loa Loa (eye worm) carboxylesterase 0.00654868 0.756983 0.756983
Plasmodium falciparum histone deacetylase 2 0.00433673 0 0.5
Trypanosoma brucei histone deacetylase 3 0.00433673 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00725879 1 1
Loa Loa (eye worm) hypothetical protein 0.00597059 0.559148 0.559148
Loa Loa (eye worm) peptidase family M13 containing protein 0.00580797 0.503492 0.503492
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00654868 0.756983 0.756983
Echinococcus multilocularis acetylcholinesterase 0.00654868 0.756983 0.756983
Brugia malayi Peptidase family M13 containing protein 0.00725879 1 1
Loa Loa (eye worm) hypothetical protein 0.00597059 0.559148 0.559148
Leishmania major histone deacetylase, putative 0.00433673 0 0.5
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.00725879 1 0.5
Loa Loa (eye worm) hypothetical protein 0.00597059 0.559148 0.559148
Brugia malayi Carboxylesterase family protein 0.00654868 0.756983 0.756983
Loa Loa (eye worm) hypothetical protein 0.00654868 0.756983 0.756983
Trypanosoma cruzi histone deacetylase, putative 0.00433673 0 0.5
Echinococcus multilocularis endothelin converting enzyme 1 0.00725879 1 1
Plasmodium falciparum histone deacetylase, putative 0.00433673 0 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.00725879 1 1
Trypanosoma cruzi histone deacetylase, putative 0.00433673 0 0.5
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.00725879 1 1
Plasmodium vivax histone deacetylase 2, putative 0.00433673 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00580797 0.503492 0.503492
Loa Loa (eye worm) acetylcholinesterase 1 0.00654868 0.756983 0.756983
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.00725879 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6 nM In vitro anti-plasmodial activity against Haiti 135 (chloroquine-susceptible) P. falciparum. ChEMBL. 9836608
IC50 (functional) = 6 nM In vitro anti-plasmodial activity against Haiti 135 (chloroquine-susceptible) P. falciparum. ChEMBL. 9836608
IC50 (functional) = 58 nM In vitro anti-plasmodial activity against Indochina I (chloroquine-resistant) P. falciparum. ChEMBL. 9836608
IC50 (functional) = 58 nM In vitro anti-plasmodial activity against Indochina I (chloroquine-resistant) P. falciparum. ChEMBL. 9836608
IC50 (functional) = 0.006 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum Haiti 135 by [3H]hypoxanthine uptake ChEMBL. 18512900
IC50 (functional) = 0.029 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 after 72 hrs by SYBR green assay ChEMBL. 18512900
IC50 (functional) = 0.058 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum Indochina I by [3H]hypoxanthine uptake ChEMBL. 18512900
IC50 (functional) = 0.066 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum GCO3 after 72 hrs by SYBR green assay ChEMBL. 18512900
IC50 (functional) = 0.357 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 after 72 hrs by SYBR green assay ChEMBL. 18512900
IC50 (functional) = 0.509 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum FCB after 72 hrs by SYBR green assay ChEMBL. 18512900
Ratio IC50 (functional) = 7.17 Selectivity for chloroquine-resistant Plasmodium falciparum FCB over chloroquine-sensitive Plasmodium falciparum GCO3 as IC50 ratio by SYBR green assay ChEMBL. 18512900
Ratio IC50 (functional) = 9.67 Selectivity for chloroquine-resistant Plasmodium falciparum Indochina I over chloroquine-sensitive Plasmodium falciparum Haiti 135 as IC50 ratio by [3H]hypoxanthine uptake ChEMBL. 18512900
Ratio IC50 (functional) = 12.3 Selectivity for chloroquine-resistant Plasmodium falciparum Dd2 over chloroquine-sensitive Plasmodium falciparum HB3 as IC50 ratio by SYBR green assay ChEMBL. 18512900

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18512900

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.