Detailed information for compound 913491

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 159.183 | Formula: C7H13NO3
  • H donors: 2 H acceptors: 2 LogP: -0.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@H]1C[C@H](O)CCN1
  • InChi: 1S/C7H13NO3/c1-11-7(10)6-4-5(9)2-3-8-6/h5-6,8-9H,2-4H2,1H3/t5-,6-/m1/s1
  • InChiKey: XYDFSCGFCFYWNY-PHDIDXHHSA-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 3-oxoacyl-ACP synthase 0.1393 0.4625 0.4362
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1393 0.4625 1
Schistosoma mansoni amine oxidase 0.0211 0.0673 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0373 0.4982
Schistosoma mansoni lamin 0.0056 0.0153 0.2266
Echinococcus granulosus lamin dm0 0.0056 0.0153 0.2039
Echinococcus multilocularis GPCR, family 2 0.0016 0.002 0.007
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0211 0.0673 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0131 0.1749
Brugia malayi amine oxidase, flavin-containing family protein 0.0211 0.0673 0.8998
Echinococcus multilocularis musashi 0.0056 0.0153 0.053
Entamoeba histolytica fatty acid elongase, putative 0.0181 0.0572 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0181 0.0572 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 0.0153 0.2039
Echinococcus multilocularis 0.0211 0.0673 0.2339
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.0748 1
Brugia malayi Intermediate filament tail domain containing protein 0.0056 0.0153 0.2039
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1393 0.4625 0.4362
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1393 0.4625 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0065 0.0872
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0083 0.1103
Loa Loa (eye worm) hypothetical protein 0.0026 0.0053 0.0708
Loa Loa (eye worm) hypothetical protein 0.0211 0.0673 0.8998
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0065 0.0969
Entamoeba histolytica fatty acid elongase, putative 0.0181 0.0572 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.0301
Mycobacterium tuberculosis Possible oxidoreductase 0.0211 0.0673 0.0234
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0065 0.0227
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1393 0.4625 1
Schistosoma mansoni amine oxidase 0.0211 0.0673 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0211 0.0673 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0131 0.1749
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.0748 0.2599
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.0654 0.8748
Loa Loa (eye worm) hypothetical protein 0.0035 0.0083 0.1103
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.002 0.0271
Echinococcus granulosus GPCR family 2 0.0016 0.002 0.0271
Onchocerca volvulus Huntingtin homolog 0.0121 0.0372 0.4957
Onchocerca volvulus 0.0234 0.075 1
Brugia malayi MH2 domain containing protein 0.0121 0.0373 0.4982
Loa Loa (eye worm) hypothetical protein 0.0234 0.0748 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2999 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0056 0.0753
Schistosoma mansoni survival motor neuron protein 0.0048 0.0126 0.1872
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0131 0.0455
Trichomonas vaginalis set domain proteins, putative 0.0234 0.075 0.5
Loa Loa (eye worm) hypothetical protein 0.0211 0.0673 0.8998
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.0301
Onchocerca volvulus 0.0048 0.0126 0.1681
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0131 0.1944
Loa Loa (eye worm) hypothetical protein 0.0121 0.0372 0.4966
Echinococcus granulosus intermediate filament protein 0.0056 0.0153 0.2039
Trypanosoma cruzi UDP-galactopyranose mutase 0.0211 0.0673 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0153 0.2039
Echinococcus granulosus lysine specific histone demethylase 1A 0.0211 0.0673 0.8998
Brugia malayi cytoplasmic intermediate filament protein 0.003 0.0066 0.0885
Brugia malayi Pre-SET motif family protein 0.0206 0.0654 0.8748
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.002 0.0271
Mycobacterium ulcerans monoamine oxidase 0.0211 0.0673 0.0216
Mycobacterium ulcerans dehydrogenase 0.0211 0.0673 0.0216
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0065 0.0969
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0136 0.182
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.002 0.0271
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0131 0.0455
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0065 0.0969
Schistosoma mansoni intermediate filament proteins 0.0056 0.0153 0.2266
Echinococcus granulosus lamin 0.0056 0.0153 0.2039
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.002 0.007
Toxoplasma gondii histone lysine-specific demethylase 0.0211 0.0673 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.0673 0.8998
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0211 0.0673 0.1333
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0136 0.182
Schistosoma mansoni lamin 0.0056 0.0153 0.2266
Schistosoma mansoni hypothetical protein 0.0048 0.0126 0.1872
Loa Loa (eye worm) hypothetical protein 0.0029 0.0065 0.0872
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.002 0.0271
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.0066 0.0885
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0065 0.0227
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.0301
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0211 0.0673 1
Onchocerca volvulus 0.0211 0.0673 0.8981
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1393 0.4625 0.4362
Leishmania major UDP-galactopyranose mutase 0.0211 0.0673 1
Brugia malayi SWIRM domain containing protein 0.0211 0.0673 0.8998
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0131 0.1944
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0211 0.0673 0.0216
Loa Loa (eye worm) hypothetical protein 0.0051 0.0136 0.182
Mycobacterium tuberculosis Conserved hypothetical protein 0.0211 0.0673 0.0234
Schistosoma mansoni hypothetical protein 0.0035 0.0083 0.1226
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.087 0.2878 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0211 0.0673 0.5
Brugia malayi hypothetical protein 0.0211 0.0673 0.8998
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0373 0.4982
Onchocerca volvulus 0.0056 0.0153 0.2036
Mycobacterium ulcerans oxidoreductase 0.0211 0.0673 0.0216
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0131 0.1944
Onchocerca volvulus Huntingtin homolog 0.0121 0.0372 0.4957
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0131 0.1749
Echinococcus granulosus lysine specific histone demethylase 1A 0.0211 0.0673 0.8998
Echinococcus multilocularis lamin dm0 0.0056 0.0153 0.053
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0211 0.0673 1
Brugia malayi intermediate filament protein 0.0056 0.0153 0.2039
Loa Loa (eye worm) hypothetical protein 0.0211 0.0673 0.8998
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0027 0.0056 0.0753
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.0301
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.015 0.0467 0.5
Onchocerca volvulus 0.0029 0.0065 0.0871
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0211 0.0673 0.1333
Loa Loa (eye worm) hypothetical protein 0.0026 0.0053 0.0708
Echinococcus multilocularis protoporphyrinogen oxidase 0.0211 0.0673 0.2339
Loa Loa (eye worm) hypothetical protein 0.0211 0.0673 0.8998
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0065 0.0969
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0211 0.0673 0.2339
Brugia malayi Pre-SET motif family protein 0.0029 0.0065 0.0872
Brugia malayi hypothetical protein 0.0121 0.0372 0.4966
Plasmodium vivax hypothetical protein, conserved 0.0211 0.0673 0.1333
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.2788 0.9293 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0131 0.1749
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0027 0.0056 0.0196
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0126 0.1684
Brugia malayi hypothetical protein 0.0234 0.0748 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.002 0.0271
Loa Loa (eye worm) intermediate filament protein 0.0056 0.0153 0.2039
Plasmodium vivax hypothetical protein, conserved 0.0211 0.0673 0.1333
Loa Loa (eye worm) hypothetical protein 0.0016 0.002 0.0271
Entamoeba histolytica fatty acid elongase, putative 0.0181 0.0572 0.5
Echinococcus multilocularis lamin 0.0056 0.0153 0.053
Onchocerca volvulus 0.0056 0.0153 0.2036
Entamoeba histolytica fatty acid elongase, putative 0.0181 0.0572 0.5
Loa Loa (eye worm) hypothetical protein 0.0211 0.0673 0.8998
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1393 0.4625 0.4711
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.002 0.007
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1393 0.4625 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0149 0.1994
Loa Loa (eye worm) hypothetical protein 0.0121 0.0372 0.4966
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0062 0.0824
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0136 0.182

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to succinic acid binding site of gamma-hydroxybutyrate receptor in rat forebrain synaptic membranes at 100 uM ChEMBL. 18945616
Activity (binding) Binding affinity to gamma-hydroxybutyrate binding site of gamma-hydroxybutyrate receptor in rat forebrain synaptic membranes at 100 uM ChEMBL. 18945616

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No literature references available for this target.

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