Detailed information for compound 148789

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 842.809 | Formula: C44H49Cl2N7O6
  • H donors: 4 H acceptors: 5 LogP: 8.69 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(NCCCN(C(=O)CNC(=O)C(NC(=O)OC(C)(C)C)C)CCCNc1c3cc(OC)ccc3nc3c1ccc(c3)Cl)c1c(n2)cc(cc1)Cl
  • InChi: 1S/C44H49Cl2N7O6/c1-26(50-43(56)59-44(2,3)4)42(55)49-25-39(54)53(19-7-17-47-40-31-13-9-27(45)21-37(31)51-35-15-11-29(57-5)23-33(35)40)20-8-18-48-41-32-14-10-28(46)22-38(32)52-36-16-12-30(58-6)24-34(36)41/h9-16,21-24,26H,7-8,17-20,25H2,1-6H3,(H,47,51)(H,48,52)(H,49,55)(H,50,56)
  • InChiKey: LYRXTUKNCWBKDW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Brugia malayi hypothetical protein 0.00427222 0.00823565 0.00823565
Trichomonas vaginalis mercuric reductase, putative 0.00185989 0.0013659 0.5
Loa Loa (eye worm) animal heme peroxidase 0.00427222 0.00823565 0.00823565
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.00185989 0.0013659 0.5
Brugia malayi glutathione reductase 0.0053672 0.0113539 0.0113539
Leishmania major ferric reductase, putative 0.228649 0.647211 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053672 0.0113539 1
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.00185989 0.0013659 0.5
Trypanosoma brucei trypanothione reductase 0.0053672 0.0113539 0.015465
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Brugia malayi Animal haem peroxidase family protein 0.00427222 0.00823565 0.00823565
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.00185989 0.0013659 0.120302
Onchocerca volvulus Chorion peroxidase homolog 0.00427222 0.00823565 0.00823565
Onchocerca volvulus Peroxidase homolog 0.00427222 0.00823565 0.00823565
Onchocerca volvulus Dual oxidase homolog 0.352532 1 1
Onchocerca volvulus Peroxidasin homolog 0.00427222 0.00823565 0.00823565
Echinococcus granulosus thioredoxin glutathione reductase 0.0053672 0.0113539 1
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Brugia malayi Animal haem peroxidase family protein 0.00427222 0.00823565 0.00823565
Mycobacterium ulcerans flavoprotein disulfide reductase 0.00185989 0.0013659 0.5
Leishmania major trypanothione reductase 0.0053672 0.0113539 0.015465
Toxoplasma gondii thioredoxin reductase 0.0053672 0.0113539 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.00185989 0.0013659 0.5
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.00185989 0.0013659 0.120302
Brugia malayi Animal haem peroxidase family protein 0.00427222 0.00823565 0.00823565
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Toxoplasma gondii NADPH-glutathione reductase 0.00185989 0.0013659 0.120302
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Plasmodium vivax thioredoxin reductase, putative 0.0053672 0.0113539 1
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Loa Loa (eye worm) thioredoxin reductase 0.0053672 0.0113539 0.0113539
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.00185989 0.0013659 0.120302
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.00185989 0.0013659 0.5
Loa Loa (eye worm) animal heme peroxidase 0.00427222 0.00823565 0.00823565
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053672 0.0113539 1
Loa Loa (eye worm) glutathione reductase 0.0053672 0.0113539 0.0113539
Treponema pallidum hypothetical protein 0.0652096 0.181771 1
Schistosoma mansoni peroxidasin 0.00427222 0.00823565 0.725358
Giardia lamblia NADH oxidase lateral transfer candidate 0.00185989 0.0013659 1
Brugia malayi Cytochrome P450 family protein 0.00366822 0.00651562 0.00651562
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.228649 0.647211 1
Brugia malayi Blistered cuticle protein 3 0.352532 1 1
Brugia malayi Peroxidasin 0.00427222 0.00823565 0.00823565
Loa Loa (eye worm) hypothetical protein 0.123883 0.348859 0.348859
Onchocerca volvulus 0.00427222 0.00823565 0.00823565
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.00185989 0.0013659 0.0013659
Trypanosoma cruzi trypanothione reductase, putative 0.0053672 0.0113539 0.015465
Onchocerca volvulus 0.00427222 0.00823565 0.00823565
Loa Loa (eye worm) blistered cuticle protein 3 0.352532 1 1
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.00185989 0.0013659 0.5
Loa Loa (eye worm) animal heme peroxidase 0.00427222 0.00823565 0.00823565
Onchocerca volvulus Peroxidasin homolog 0.00427222 0.00823565 0.00823565
Loa Loa (eye worm) cytochrome P450 family protein 0.00366822 0.00651562 0.00651562
Onchocerca volvulus 0.00427222 0.00823565 0.00823565
Onchocerca volvulus Peroxidase homolog 0.00427222 0.00823565 0.00823565
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.228649 0.647211 1
Plasmodium vivax glutathione reductase, putative 0.0053672 0.0113539 1
Entamoeba histolytica hypothetical protein 0.0652096 0.181771 0.5
Loa Loa (eye worm) animal heme peroxidase 0.00427222 0.00823565 0.00823565
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.00185989 0.0013659 0.5
Brugia malayi Animal haem peroxidase family protein 0.00427222 0.00823565 0.00823565
Echinococcus multilocularis peroxidasin 0.00427222 0.00823565 0.725358
Plasmodium falciparum thioredoxin reductase 0.0053672 0.0113539 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.00185989 0.0013659 0.120302
Brugia malayi Animal haem peroxidase family protein 0.00427222 0.00823565 0.00823565
Echinococcus granulosus peroxidasin 0.00427222 0.00823565 0.725358
Trichomonas vaginalis glutathione reductase, putative 0.00185989 0.0013659 0.5
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Schistosoma mansoni peroxidasin 0.00427222 0.00823565 0.725358
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.228649 0.647211 1
Plasmodium falciparum glutathione reductase 0.0053672 0.0113539 1
Loa Loa (eye worm) hypothetical protein 0.00427222 0.00823565 0.00823565
Brugia malayi Thioredoxin reductase 0.0053672 0.0113539 0.0113539

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) 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) T 0 % Percentage of activity against T. cruzi at 12.5 microM; Toxic upon mouse primary peritoneal macrophages 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) T 0 % Percentage of activity against L. infantum at 6.25 microM; Toxic upon mouse primary peritoneal macrophages 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 % 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 at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 0 % Percentage of activity against L. infantum at 1.56 microM ChEMBL. 10893302
Cytotoxicity (functional) = 31 % Cytotoxicity on MRC-5 cells at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 31 % Cytotoxicity on MRC-5 cells at 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 40 % Percentage of activity against T. cruzi at 6.25 microM Concentration ChEMBL. 10893302
Cytotoxicity (functional) = 40 % Percentage of activity against T. cruzi at 6.25 microM Concentration ChEMBL. 10893302
Cytotoxicity (functional) = 41 % Cytotoxicity on MRC-5 cells at 6.25 microM ChEMBL. 10893302
Cytotoxicity (functional) = 41 % Cytotoxicity on MRC-5 cells at 6.25 microM ChEMBL. 10893302
Cytotoxicity (functional) = 71 % Cytotoxicity on MRC-5 cells at 12.5 microM ChEMBL. 10893302
Cytotoxicity (functional) = 71 % Cytotoxicity on MRC-5 cells at 12.5 microM ChEMBL. 10893302
Cytotoxicity (functional) = 100 % Cytotoxicity on MRC-5 cells at 25 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 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 100 % Percentage of activity against T. brucei at 1.56 microM ChEMBL. 10893302
Cytotoxicity (functional) = 100 % Cytotoxicity on MRC-5 cells at 25 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 3.13 microM ChEMBL. 10893302
Cytotoxicity (functional) = 100 % Percentage of activity against T. brucei at 1.56 microM ChEMBL. 10893302
IC50 (functional) = 440 nM In vitro sensitivity of Plasmodium falciparum FcB1R Strain ChEMBL. 10893302
IC50 (functional) = 440 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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