Detailed information for compound 64141

Basic information

Technical information
  • TDR Targets ID: 64141
  • Name: 1,4-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7- triazonan-1-yl]butane-1,4-dione
  • MW: 986.815 | Formula: C52H48Cl4N10O2
  • H donors: 0 H acceptors: 6 LogP: 9.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)nccc2N1CCN(CCN(CC1)c1ccnc2c1ccc(c2)Cl)C(=O)CCC(=O)N1CCN(CCN(CC1)c1ccnc2c1ccc(c2)Cl)c1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C52H48Cl4N10O2/c53-35-1-5-39-43(31-35)57-15-11-47(39)61-19-20-62(48-12-16-58-44-32-36(54)2-6-40(44)48)24-28-65(27-23-61)51(67)9-10-52(68)66-29-25-63(49-13-17-59-45-33-37(55)3-7-41(45)49)21-22-64(26-30-66)50-14-18-60-46-34-38(56)4-8-42(46)50/h1-8,11-18,31-34H,9-10,19-30H2
  • InChiKey: JWDFMODBYORBJO-UHFFFAOYSA-N  

Network

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Synonyms

  • 1,4-bis[4,7-bis(7-chloro-4-quinolyl)-1,4,7-triazonan-1-yl]butane-1,4-dione

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 enteropeptidase 0.0217618 0.110084 1
Echinococcus multilocularis enteropeptidase 0.0217618 0.110084 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0217618 0.110084 0.214927
Echinococcus multilocularis glycoprotein Antigen 5 0.0217618 0.110084 1
Echinococcus granulosus glycoprotein Antigen 5 0.0217618 0.110084 1
Toxoplasma gondii PAN domain-containing protein 0.0672938 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0418921 0.503527 0.983079
Onchocerca volvulus 0.0257626 0.18828 0.373922
Toxoplasma gondii PAN domain-containing protein 0.0672938 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0165729 0.0086669 0.0169211
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0423355 0.512194 1
Loa Loa (eye worm) hypothetical protein 0.0418921 0.503527 1
Mycobacterium ulcerans hypothetical protein 0.0161294 0 0.5
Echinococcus granulosus Mastin 0.0217618 0.110084 1
Brugia malayi Trypsin family protein 0.0418921 0.503527 1
Onchocerca volvulus 0.0418921 0.503527 1
Loa Loa (eye worm) hypothetical protein 0.0418921 0.503527 1
Echinococcus multilocularis Mastin 0.0217618 0.110084 1

Activities

Activity type Activity value Assay description Source Reference
Cytotoxicity (functional) = 0 % Cytotoxicity against MRC-5 cells at concentration 32 microM ChEMBL. 11356101
Cytotoxicity (functional) = 0 % Cytotoxicity against MRC-5 cells at concentration 8 microM ChEMBL. 11356101
Cytotoxicity (functional) = 0 % Cytotoxicity against MRC-5 cells at concentration 1 microM ChEMBL. 11356101
Cytotoxicity (functional) = 0 % Cytotoxicity against MRC-5 cells at concentration 0.5 microM ChEMBL. 11356101
Cytotoxicity (functional) 0 % In vitro cytotoxic activity against mouse peritonealmacrophages at a concentration 32 microM. ChEMBL. 11356101
Cytotoxicity (functional) 0 % In vitro cytotoxic activity against mouse peritoneal macrophages at a concentration 8 microM; Non-toxic ChEMBL. 11356101
Cytotoxicity (functional) 0 % In vitro cytotoxic activity against mouse peritoneal macrophages at a concentration 2 microM; Non-toxic ChEMBL. 11356101
Cytotoxicity (functional) = 0 % Cytotoxicity against MRC-5 cells at concentration 32 microM ChEMBL. 11356101
Cytotoxicity (functional) = 0 % Cytotoxicity against MRC-5 cells at concentration 8 microM ChEMBL. 11356101
Cytotoxicity (functional) = 0 % Cytotoxicity against MRC-5 cells at concentration 1 microM ChEMBL. 11356101
Cytotoxicity (functional) = 0 % Cytotoxicity against MRC-5 cells at concentration 0.5 microM ChEMBL. 11356101
IC50 (functional) = 21.9 nM In vitro growth inhibition of P. falciparum D6 strain ChEMBL. 11356101
IC50 (functional) = 21.9 nM In vitro growth inhibition of P. falciparum D6 strain ChEMBL. 11356101
IC50 (functional) = 23.7 nM In vitro growth inhibition of P. falciparum F32 strain ChEMBL. 11356101
IC50 (functional) = 23.7 nM In vitro growth inhibition of P. falciparum F32 strain ChEMBL. 11356101
IC50 (functional) = 29.5 nM In vitro growth inhibition of P. falciparum W2 strain ChEMBL. 11356101
IC50 (functional) = 29.5 nM In vitro growth inhibition of P. falciparum W2 strain ChEMBL. 11356101
IC50 (functional) = 38.1 nM In vitro growth inhibition of P. falciparum FcB1R strain ChEMBL. 11356101
IC50 (functional) = 38.1 nM In vitro growth inhibition of P. falciparum FcB1R strain ChEMBL. 11356101

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 11356101

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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