Detailed information for compound 146523

Basic information

Technical information
  • TDR Targets ID: 146523
  • Name: N,N-bis[3-[(6-chloro-2-methoxyacridin-9-yl)am ino]propyl]-3-piperazin-1-ylpropanamide
  • MW: 754.747 | Formula: C41H45Cl2N7O3
  • H donors: 3 H acceptors: 3 LogP: 7.52 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(NCCCN(C(=O)CCN1CCNCC1)CCCNc1c3cc(OC)ccc3nc3c1ccc(c3)Cl)c1c(n2)cc(cc1)Cl
  • InChi: 1S/C41H45Cl2N7O3/c1-52-29-7-11-35-33(25-29)40(31-9-5-27(42)23-37(31)47-35)45-14-3-18-50(39(51)13-20-49-21-16-44-17-22-49)19-4-15-46-41-32-10-6-28(43)24-38(32)48-36-12-8-30(53-2)26-34(36)41/h5-12,23-26,44H,3-4,13-22H2,1-2H3,(H,45,47)(H,46,48)
  • InChiKey: IKSDQFVVNGIQRY-UHFFFAOYSA-N  

Network

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Synonyms

  • N,N-bis[3-[(6-chloro-2-methoxy-acridin-9-yl)amino]propyl]-3-piperazin-1-yl-propanamide
  • N,N-bis[3-[(6-chloro-2-methoxy-9-acridinyl)amino]propyl]-3-(1-piperazinyl)propanamide
  • N,N-bis[3-[(6-chloro-2-methoxy-acridin-9-yl)amino]propyl]-3-piperazino-propionamide
  • N,N-bis[3-[(6-chloro-2-methoxy-acridin-9-yl)amino]propyl]-3-piperazin-1-yl-propionamide

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
Plasmodium falciparum choline kinase 0.0111442 0.5 0.5
Loa Loa (eye worm) choline/ethanolamine kinase 0.0111442 0.5 0.5
Brugia malayi Choline/ethanolamine kinase family protein 0.0111442 0.5 0.5
Echinococcus granulosus choline:ethanolamine kinase 0.0111442 0.5 0.5
Echinococcus multilocularis choline:ethanolamine kinase 0.0111442 0.5 0.5
Plasmodium vivax choline kinase, putative 0.0111442 0.5 0.5
Toxoplasma gondii phosphotransferase enzyme family protein 0.0111442 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Cytotoxicity (functional) % In Vitro evaluation of the compound for the percentage of activity towards T. brucei at 12.5 microM Concentration; Toxic upon mouse primary peritoneal macrophages ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Cytotoxicity on MRC-5 cells at 12.5 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Cytotoxicity on MRC-5 cells at 6.25 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Cytotoxicity on MRC-5 cells at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) T 0 % In Vitro evaluation of the compound for the percentage of activity towards T. brucei at 12.5 microM Concentration; Toxic upon mouse primary peritoneal macrophages ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against T. cruzi at 6.25 microM Concentration ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against T. cruzi at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against T. cruzi at 1.56 microM ChEMBL. 10893302
Cytotoxicity (functional) T 0 % Percentage of activity against L. infantum at 12.5 microM Concentration; Toxic upon mouse primary peritoneal macrophages ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against L. infantum 6.25 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against L. infantum at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against L. infantum at 1.56 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Cytotoxicity on MRC-5 cells at 12.5 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Cytotoxicity on MRC-5 cells at 6.25 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Cytotoxicity on MRC-5 cells at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against T. cruzi at 6.25 microM Concentration ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against T. cruzi at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against T. cruzi at 1.56 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against L. infantum 6.25 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against L. infantum at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against L. infantum at 1.56 microM ChEMBL. 10893302
Cytotoxicity (functional) = 15 % Cytotoxicity on MRC-5 cells at 25 microM ChEMBL. 10893302
Cytotoxicity (functional) = 15 % Cytotoxicity on MRC-5 cells at 25 microM ChEMBL. 10893302
Cytotoxicity (functional) = 90 % Percentage of activity against T. cruzi at 12.5 microM ChEMBL. 10893302
Cytotoxicity (functional) = 90 % Percentage of activity against T. cruzi at 12.5 microM ChEMBL. 10893302
Cytotoxicity (functional) = 95 % Percentage of activity against T. brucei at 1.56 microM ChEMBL. 10893302
Cytotoxicity (functional) = 95 % Percentage of activity against T. brucei at 1.56 microM ChEMBL. 10893302
Cytotoxicity (functional) = 99 % Percentage of activity against T. brucei at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 99 % Percentage of activity against T. brucei at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 100 % Percentage of activity against T. brucei at 6.25 microM ChEMBL. 10893302
Cytotoxicity (functional) = 100 % Percentage of activity against T. brucei at 6.25 microM ChEMBL. 10893302
IC50 (functional) > 500 nM In vitro sensitivity of Plasmodium falciparum FcB1R Strain ChEMBL. 10893302
IC50 (functional) > 500 nM In vitro sensitivity of Plasmodium falciparum FcB1R Strain ChEMBL. 10893302

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 10893302

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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