Detailed information for compound 1476579

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 856.483 | Formula: C46H66ClN3O10
  • H donors: 1 H acceptors: 1 LogP: 8.85 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)nccc2NCCCN(CCO[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)CCO[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
  • InChi: 1S/C46H66ClN3O10/c1-27-8-12-35-29(3)39(53-41-45(35)33(27)14-17-43(5,55-41)57-59-45)51-24-22-50(21-7-19-48-37-16-20-49-38-26-31(47)10-11-32(37)38)23-25-52-40-30(4)36-13-9-28(2)34-15-18-44(6)56-42(54-40)46(34,36)60-58-44/h10-11,16,20,26-30,33-36,39-42H,7-9,12-15,17-19,21-25H2,1-6H3,(H,48,49)/t27-,28-,29-,30-,33+,34+,35+,36+,39+,40+,41-,42-,43+,44+,45-,46-/m1/s1
  • InChiKey: DGLWXPQDRLJTLE-XKBQVDFHSA-N  


Substructure search Similarity search

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
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.000793632 0.116748 0.130477
Brugia malayi cytochrome P450 0.000843768 0.140267 0.156762
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.000843768 0.140267 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.000843768 0.140267 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.000843768 0.140267 0.5
Loa Loa (eye worm) cytochrome P450 0.000843768 0.140267 0.156762
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.000843768 0.140267 0.5
Trypanosoma brucei cytochrome P450, putative 0.00245215 0.894779 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.000843768 0.140267 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00222693 0.789124 1
Trypanosoma cruzi cytochrome P450, putative 0.00245215 0.894779 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.000843768 0.140267 0.5
Loa Loa (eye worm) hypothetical protein 0.00160838 0.498957 0.557632
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.000843768 0.140267 0.5
Echinococcus multilocularis 0.000843768 0.140267 0.158808
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.000793632 0.116748 0.13218
Echinococcus multilocularis voltage gated potassium channel 0.000793632 0.116748 0.13218
Schistosoma mansoni voltage-gated potassium channel 0.00267645 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.000843768 0.140267 0.5
Brugia malayi Cytochrome P450 family protein 0.00245215 0.894779 1
Loa Loa (eye worm) cytochrome P450 family protein 0.00245215 0.894779 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.000843768 0.140267 0.5
Loa Loa (eye worm) hypothetical protein 0.000793632 0.116748 0.130477
Schistosoma mansoni voltage-gated potassium channel 0.000793632 0.116748 0.116748
Loa Loa (eye worm) hypothetical protein 0.00208347 0.721826 0.806709
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.000843768 0.140267 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.000843768 0.140267 0.5
Mycobacterium leprae Conserved hypothetical protein 0.000843768 0.140267 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.000843768 0.140267 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.000843768 0.140267 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00242758 0.883252 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.00242758 0.883252 0.987118
Schistosoma mansoni voltage-gated potassium channel 0.00267645 1 1
Echinococcus granulosus voltage gated potassium channel 0.000793632 0.116748 0.13218
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.00242758 0.883252 0.987118
Schistosoma mansoni voltage-gated potassium channel 0.000793632 0.116748 0.116748
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.000843768 0.140267 0.5
Brugia malayi Cytochrome P450 family protein 0.000843768 0.140267 0.156762
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.000843768 0.140267 0.5
Leishmania major cytochrome p450-like protein 0.00245215 0.894779 1
Mycobacterium leprae putative cytochrome p450 0.000843768 0.140267 0.5
Loa Loa (eye worm) CYP4Cod1 0.00245215 0.894779 1
Trypanosoma cruzi cytochrome P450, putative 0.00245215 0.894779 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.000843768 0.140267 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.000793632 0.116748 0.13218
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.000843768 0.140267 0.5
Echinococcus granulosus cytochrome P450 2K1 0.000843768 0.140267 0.158808
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.00245215 0.894779 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.000843768 0.140267 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.000843768 0.140267 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.000843768 0.140267 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.00245215 0.894779 1
Schistosoma mansoni cytochrome P450 0.000843768 0.140267 0.140267
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00222693 0.789124 1
Schistosoma mansoni hypothetical protein 0.000843768 0.140267 0.140267
Loa Loa (eye worm) cytochrome P450 family protein 0.000843768 0.140267 0.156762
Brugia malayi Cytochrome P450 family protein 0.00245215 0.894779 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.000843768 0.140267 0.5
Brugia malayi Cytochrome P450 family protein 0.000843768 0.140267 0.156762
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00242758 0.883252 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.31 nM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ChEMBL. 20971006
IC50 (functional) = 28.43 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ChEMBL. 20971006
Ratio IC50 (functional) = 5 Resistance index, ratio of IC50 for chloroquine-sensitive Plasmodium falciparum D10 to IC50 for chloroquine-resistant Plasmodium falciparum Dd2 ChEMBL. 20971006

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20971006

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

No literature references available for this target.

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