Detailed information for compound 1016698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.072 | Formula: C28H38ClN3O4
  • H donors: 2 H acceptors: 1 LogP: 5.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)nccc2NCCNCC[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/C28H38ClN3O4/c1-17-4-7-22-18(2)25(33-26-28(22)21(17)8-11-27(3,34-26)35-36-28)10-12-30-14-15-32-23-9-13-31-24-16-19(29)5-6-20(23)24/h5-6,9,13,16-18,21-22,25-26,30H,4,7-8,10-12,14-15H2,1-3H3,(H,31,32)/t17-,18-,21+,22+,25-,26-,27-,28-/m1/s1
  • InChiKey: QGGAGOKLWAHAEX-AZPHZNMVSA-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
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.325193 1 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0936508 0.277999 0.234045
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0936508 0.277999 0.234045
Echinococcus granulosus lysine specific histone demethylase 1A 0.0229009 0.0573844 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0936508 0.277999 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0046437 0.000454217 0.00791535
Echinococcus granulosus epidermal growth factor receptor 0.00780801 0.0103213 0.173319
Leishmania major UDP-galactopyranose mutase 0.0229009 0.0573844 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.302292 0.92859 1
Onchocerca volvulus 0.0229009 0.0573844 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0145322 0.0312888 0.54525
Schistosoma mansoni tyrosine kinase 0.00772563 0.0100644 0.168807
Echinococcus multilocularis amiloride sensitive amine oxidase 0.00807357 0.0111493 0.194292
Entamoeba histolytica fatty acid elongase, putative 0.0121624 0.0238994 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0936508 0.277999 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0145322 0.0312888 0.541621
Loa Loa (eye worm) hypothetical protein 0.0229009 0.0573844 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0936508 0.277999 0.234045
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0229009 0.0573844 1
Toxoplasma gondii histone lysine-specific demethylase 0.0229009 0.0573844 0.5
Loa Loa (eye worm) hypothetical protein 0.0229009 0.0573844 1
Entamoeba histolytica fatty acid elongase, putative 0.0121624 0.0238994 0.5
Loa Loa (eye worm) hypothetical protein 0.0229009 0.0573844 1
Schistosoma mansoni copper/topaquinone oxidase 0.00807357 0.0111493 0.187864
Entamoeba histolytica fatty acid elongase, putative 0.0121624 0.0238994 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0145322 0.0312888 0.541621
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0936508 0.277999 0.253229
Schistosoma mansoni tyrosine kinase 0.00772563 0.0100644 0.168807
Schistosoma mansoni tyrosine kinase 0.00780801 0.0103213 0.173319
Brugia malayi amine oxidase, flavin-containing family protein 0.0229009 0.0573844 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0936508 0.277999 1
Schistosoma mansoni tyrosine kinase 0.00772563 0.0100644 0.168807
Echinococcus granulosus amiloride sensitive amine oxidase 0.00807357 0.0111493 0.187864
Loa Loa (eye worm) hypothetical protein 0.0229009 0.0573844 1
Echinococcus granulosus epidermal growth factor receptor 0.0145322 0.0312888 0.541621
Brugia malayi hypothetical protein 0.0229009 0.0573844 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0229009 0.0573844 0.5
Schistosoma mansoni amine oxidase 0.0229009 0.0573844 1
Entamoeba histolytica fatty acid elongase, putative 0.0121624 0.0238994 0.5
Loa Loa (eye worm) hypothetical protein 0.0229009 0.0573844 1
Echinococcus multilocularis epidermal growth factor receptor 0.00780801 0.0103213 0.179862
Schistosoma mansoni tyrosine kinase 0.00780801 0.0103213 0.173319
Entamoeba histolytica fatty acid elongase, putative 0.0121624 0.0238994 0.5
Echinococcus multilocularis 0.0229009 0.0573844 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0229009 0.0573844 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0229009 0.0573844 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0936508 0.277999 1
Echinococcus multilocularis insulin receptor 0.0046437 0.000454217 0.00791535
Schistosoma mansoni tyrosine kinase 0.0145322 0.0312888 0.541621
Echinococcus multilocularis protoporphyrinogen oxidase 0.0229009 0.0573844 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.00780801 0.0103213 0.173319
Schistosoma mansoni amine oxidase 0.0229009 0.0573844 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0229009 0.0573844 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.325193 1 1
Schistosoma mansoni hypothetical protein 0.00807357 0.0111493 0.187864
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0229009 0.0573844 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0229009 0.0573844 1
Brugia malayi SWIRM domain containing protein 0.0229009 0.0573844 1
Loa Loa (eye worm) hypothetical protein 0.0229009 0.0573844 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0229009 0.0573844 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.4 nM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected type A+ human erythrocytes after 24 hrs by [G-3H]hypoxanthine uptake ChEMBL. 19251414

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 19251414

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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