Detailed information for compound 377757

Basic information

Technical information
  • TDR Targets ID: 377757
  • Name: [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-tria zonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroqu inolin-4-yl)-1,4,7-triazonan-1-yl]methanone
  • MW: 1034.86 | Formula: C56H48Cl4N10O2
  • H donors: 0 H acceptors: 6 LogP: 11.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)nccc2N1CCN(CCN(CC1)c1ccnc2c1ccc(c2)Cl)C(=O)c1ccc(cc1)C(=O)N1CCN(CCN(CC1)c1ccnc2c1ccc(c2)Cl)c1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C56H48Cl4N10O2/c57-39-5-9-43-47(33-39)61-17-13-51(43)65-21-22-66(52-14-18-62-48-34-40(58)6-10-44(48)52)26-30-69(29-25-65)55(71)37-1-2-38(4-3-37)56(72)70-31-27-67(53-15-19-63-49-35-41(59)7-11-45(49)53)23-24-68(28-32-70)54-16-20-64-50-36-42(60)8-12-46(50)54/h1-20,33-36H,21-32H2
  • InChiKey: QJNRLOJJRGZTPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[4,7-bis(7-chloro-4-quinolyl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloro-4-quinolyl)-1,4,7-triazonan-1-yl]methanone
  • [4,7-bis(7-chloro-4-quinolyl)-1,4,7-triazonan-1-yl]-[4-[[4,7-bis(7-chloro-4-quinolyl)-1,4,7-triazonan-1-yl]-oxomethyl]phenyl]methanone
  • [4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-[4-[[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]carbonyl]phenyl]methanone
  • [4-[4,7-bis(7-chloroquinolin-4-yl)1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone
  • [4-[4,7-bis(7-chloro-4-quinolyl)1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloro-4-quinolyl)-1,4,7-triazonan-1-yl]methanone

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
Schistosoma mansoni vesicular amine transporter 0.00125992 0.00918564 0.621686
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.00167066 0.0147753 0.0244627
Loa Loa (eye worm) hypothetical protein 0.00125992 0.00918564 0.562388
Plasmodium vivax protoporphyrinogen oxidase, putative 0.00058494 0 0.5
Plasmodium vivax unspecified product 0.00058494 0 0.5
Echinococcus granulosus defective proboscis extension response 0.00125992 0.00918564 0.0152081
Loa Loa (eye worm) hypothetical protein 0.00125992 0.00918564 0.562388
Toxoplasma gondii histone lysine-specific demethylase 0.00058494 0 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.00125992 0.00918564 0.621686
Loa Loa (eye worm) hypothetical protein 0.00125992 0.00918564 0.562388
Toxoplasma gondii hypothetical protein 0.00058494 0 0.5
Echinococcus multilocularis Immunoglobulin 0.00125992 0.00918564 0.621686
Echinococcus granulosus roundabout 2 0.00167066 0.0147753 0.0244627
Echinococcus granulosus neuroglian 0.00125992 0.00918564 0.0152081
Brugia malayi hypothetical protein 0.00125992 0.00918564 0.562388
Echinococcus granulosus Immunoglobulin 0.00125992 0.00918564 0.0152081
Trypanosoma cruzi UDP-galactopyranose mutase 0.00058494 0 0.5
Trypanosoma cruzi electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.00058494 0 0.5
Echinococcus multilocularis neuroglian 0.00125992 0.00918564 0.621686
Toxoplasma gondii electron transfer flavoprotein-ubiquinone oxidoreductase 0.00058494 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00167066 0.0147753 0.904616
Leishmania major electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.00058494 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.00058494 0 0.5
Plasmodium vivax adrenodoxin reductase, putative 0.00058494 0 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.00178514 0.0163333 1
Mycobacterium leprae Probable UDP-galactopyranose mutase Glf (UDP-galp mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) 0.0740666 1 1
Loa Loa (eye worm) hypothetical protein 0.00125992 0.00918564 0.562388
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0449675 0.603995 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.00058494 0 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.00178514 0.0163333 1
Echinococcus multilocularis Immunoglobulin 0.00125992 0.00918564 0.621686
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.00058494 0 0.5
Schistosoma mansoni nephrin 0.00125992 0.00918564 0.621686
Mycobacterium tuberculosis UDP-galactopyranose mutase Glf (UDP-GALP mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) 0.0740666 1 1
Echinococcus multilocularis roundabout 2 0.00167066 0.0147753 1
Loa Loa (eye worm) hypothetical protein 0.00167066 0.0147753 0.904616
Onchocerca volvulus 0.00058494 0 0.5
Echinococcus multilocularis basement membrane specific heparan sulfate 0.00125992 0.00918564 0.621686
Loa Loa (eye worm) hypothetical protein 0.00167066 0.0147753 0.904616
Loa Loa (eye worm) hypothetical protein 0.00125992 0.00918564 0.562388
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.00125992 0.00918564 0.621686
Onchocerca volvulus 0.00058494 0 0.5
Mycobacterium ulcerans UDP-galactopyranose mutase Glf 0.0740666 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.00125992 0.00918564 0.562388
Plasmodium vivax unspecified product 0.00058494 0 0.5
Brugia malayi Fibronectin type III domain containing protein 0.00125992 0.00918564 0.562388
Schistosoma mansoni cell adhesion molecule 0.00167066 0.0147753 1
Echinococcus granulosus twitchin 0.00125992 0.00918564 0.0152081
Plasmodium vivax unspecified product 0.00058494 0 0.5
Toxoplasma gondii prenylcysteine oxidase 0.00058494 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00125992 0.00918564 0.562388
Trypanosoma cruzi electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.00058494 0 0.5

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) = 266.2 nM In vitro growth inhibition of P. falciparum FcB1R strain ChEMBL. 11356101
IC50 (functional) = 266.2 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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