Detailed information for compound 505764

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.476 | Formula: C20H30N4O5
  • H donors: 5 H acceptors: 6 LogP: 0.62 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1N(CCCCCCOc2cccc(c2)c2[nH]nnc2)C[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C20H30N4O5/c25-13-17-19(27)20(28)18(26)12-24(17)8-3-1-2-4-9-29-15-7-5-6-14(10-15)16-11-21-23-22-16/h5-7,10-11,17-20,25-28H,1-4,8-9,12-13H2,(H,21,22,23)/t17-,18+,19-,20-/m1/s1
  • InChiKey: RXTFDMXGUDWPDQ-IYWMVGAKSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Geobacillus stearothermophilus Alpha-glucosidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two alpha amylase genes similar to P.angusta Mal1p and to S. cerevisiae YGR287C Get druggable targets OG5_126827 All targets in OG5_126827
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas Get druggable targets OG5_126827 All targets in OG5_126827
Schistosoma mansoni alpha-amylase Get druggable targets OG5_126827 All targets in OG5_126827
Candida albicans maltase gene whose transcription is induced by maltose and sucrose and repressed by glucose Get druggable targets OG5_126827 All targets in OG5_126827
Schistosoma mansoni alpha-amylase Get druggable targets OG5_126827 All targets in OG5_126827
Entamoeba histolytica oligo-1,6-glucosidase, putative Get druggable targets OG5_126827 All targets in OG5_126827
Loa Loa (eye worm) alpha amylase Get druggable targets OG5_126827 All targets in OG5_126827
Schistosoma japonicum ko:K01238 putative glycosyl hydrolase, family 13; putative alpha-glucosidase [EC:3.2.1.-], putative Get druggable targets OG5_126827 All targets in OG5_126827
Candida albicans one of two alpha amylase genes similar to P.angusta Mal1p and to S. cerevisiae YGR287C Get druggable targets OG5_126827 All targets in OG5_126827
Schistosoma japonicum ko:K01182 oligo-1,6-glucosidase [EC3.2.1.10], putative Get druggable targets OG5_126827 All targets in OG5_126827
Loa Loa (eye worm) alpha amylase Get druggable targets OG5_126827 All targets in OG5_126827
Mycobacterium ulcerans trehalose synthase TreS Get druggable targets OG5_126827 All targets in OG5_126827
Echinococcus granulosus alpha glucosidase Get druggable targets OG5_126827 All targets in OG5_126827
Schistosoma mansoni alpha-amylase Get druggable targets OG5_126827 All targets in OG5_126827
Schistosoma japonicum ko:K01226 trehalose-6-phosphate hydrolase [EC3.2.1.93], putative Get druggable targets OG5_126827 All targets in OG5_126827
Echinococcus multilocularis alpha glucosidase Get druggable targets OG5_126827 All targets in OG5_126827
Mycobacterium leprae Putative uncharacterized protein ML2045 Get druggable targets OG5_126827 All targets in OG5_126827
Schistosoma mansoni alpha-amylase Get druggable targets OG5_126827 All targets in OG5_126827
Brugia malayi Alpha amylase, catalytic domain containing protein Get druggable targets OG5_126827 All targets in OG5_126827
Schistosoma mansoni alpha-amylase Get druggable targets OG5_126827 All targets in OG5_126827
Mycobacterium tuberculosis Trehalose synthase TreS Get druggable targets OG5_126827 All targets in OG5_126827
Brugia malayi Alpha amylase, catalytic domain containing protein Get druggable targets OG5_126827 All targets in OG5_126827

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Alpha-glucosidase   555 aa 507 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Echinococcus multilocularis snurportin 1 0.0245 1 1
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0021 0.0112 0.5
Trichomonas vaginalis amylase, putative 0.0021 0.0112 1
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0021 0.0112 0.0362
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Entamoeba histolytica alpha-amylase, putative 0.0021 0.0112 0.0362
Echinococcus multilocularis importin subunit beta 1 0.0023 0.0192 0.0081
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0089 0.3085 1
Plasmodium vivax importin-beta 2, putative 0.0023 0.0192 0.5
Leishmania major importin beta-1 subunit, putative 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0021 0.0112 0.0362
Schistosoma mansoni hypothetical protein 0.0135 0.5135 0.508
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0192 0.0081
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0089 0.3085 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0076 0.2517 0.2433
Entamoeba histolytica alpha-amylase family protein 0.0021 0.0112 0.0362
Mycobacterium tuberculosis Trehalose synthase TreS 0.0089 0.3085 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0076 0.2517 0.2433
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0076 0.2517 0.2433
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0089 0.3085 1
Schistosoma mansoni alpha-amylase 0.0089 0.3085 0.3007
Entamoeba histolytica alpha-amylase family protein 0.0021 0.0112 0.0362
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0021 0.0112 0.0362
Echinococcus granulosus alpha glucosidase 0.0089 0.3085 0.3007
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0076 0.2517 0.2433
Chlamydia trachomatis glycogen hydrolase 0.0021 0.0112 0.5
Schistosoma mansoni alpha-amylase 0.0089 0.3085 0.3007
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0076 0.2517 0.2433
Loa Loa (eye worm) alpha amylase 0.0089 0.3085 0.3007
Brugia malayi RNA, U transporter 1 0.0065 0.2061 0.6556
Entamoeba histolytica alpha-amylase family protein 0.0021 0.0112 0.0362
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0089 0.3085 1
Toxoplasma gondii HEAT repeat-containing protein 0.0023 0.0192 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0019 0 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Brugia malayi Importin beta-1 subunit 0.0023 0.0192 0.0269
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0023 0.0192 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0023 0.0192 0.5
Echinococcus multilocularis geminin 0.0135 0.5135 0.508
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0076 0.2517 0.8091
Entamoeba histolytica beta/alpha-amylase precursor, putative 0.0021 0.0112 0.0362
Schistosoma mansoni hypothetical protein 0.0135 0.5135 0.508
Loa Loa (eye worm) alpha amylase 0.0089 0.3085 0.3007
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Schistosoma mansoni alpha-amylase 0.0089 0.3085 0.3007
Mycobacterium leprae Putative uncharacterized protein ML2045 0.0089 0.3085 0.5
Schistosoma mansoni alpha-amylase 0.0089 0.3085 0.3007
Trichomonas vaginalis starch branching enzyme II, putative 0.0021 0.0112 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0076 0.2517 0.2433
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0112 1
Schistosoma mansoni hypothetical protein 0.0245 1 1
Trichomonas vaginalis amylase, putative 0.0021 0.0112 1
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0021 0.0112 0.5
Echinococcus granulosus importin subunit beta 1 0.0023 0.0192 0.0081
Schistosoma mansoni importin beta-1 0.0023 0.0192 0.0081
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Trichomonas vaginalis amylase, putative 0.0021 0.0112 1
Entamoeba histolytica alpha-amylase, putative 0.0021 0.0112 0.0362
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0076 0.2517 0.2433
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Echinococcus multilocularis alpha glucosidase 0.0089 0.3085 0.3007
Plasmodium falciparum importin beta, putative 0.0023 0.0192 0.5
Mycobacterium ulcerans trehalose synthase TreS 0.0089 0.3085 1
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Trichomonas vaginalis alpha-amylase, putative 0.0021 0.0112 1
Echinococcus granulosus geminin 0.0135 0.5135 0.508
Trichomonas vaginalis amylase, putative 0.0021 0.0112 1
Schistosoma mansoni alpha-amylase 0.0089 0.3085 0.3007
Entamoeba histolytica alpha-amylase family protein 0.0021 0.0112 0.0362
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0076 0.2517 0.2433
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0245 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antiangiogenesis activity in bovine BAEC cells assessed as inhibition of tube formation on matrigel at 0.2 mM ChEMBL. 18166456
IC50 (functional) = 0.61 mM Growth inhibition of bovine BAEC by MTT assay ChEMBL. 18166456
IC50 (functional) = 2 uM Growth inhibition of mouse MS1 cells by MTT assay ChEMBL. 18166456
IC50 (functional) = 2 uM Growth inhibition of HUVEC cells by MTT assay ChEMBL. 18166456
IC50 (functional) = 2 uM Growth inhibition of mouse MS1 cells by MTT assay ChEMBL. 18166456
IC50 (functional) = 2 uM Growth inhibition of HUVEC cells by MTT assay ChEMBL. 18166456
IC50 (ADMET) = 2 uM Growth inhibition of HUVEC cells by MTT assay ChEMBL. 18504133
IC50 (binding) = 2.41 uM Inhibition of alpha glucosidase from bacillus sterothermophilus ChEMBL. 18166456
IC50 (binding) = 2.41 uM Inhibition of alpha glucosidase from bacillus sterothermophilus ChEMBL. 18166456

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18166456

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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