Detailed information for compound 1851786

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 283.792 | Formula: C12H26ClNO4
  • H donors: 4 H acceptors: 4 LogP: 1.25 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O.Cl
  • InChi: 1S/C12H25NO4.ClH/c1-2-3-4-5-6-13-7-10(15)12(17)11(16)9(13)8-14;/h9-12,14-17H,2-8H2,1H3;1H/t9-,10+,11-,12-;/m1./s1
  • InChiKey: FBDVDJQDRJDBDI-LGOFADBNSA-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
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0999 0.0499
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0999 0.0499
Mycobacterium tuberculosis Conserved protein 0.0041 0.0956 0.0149
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.1085 0.1462
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0953 0.1197
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1085 0.1485
Schistosoma mansoni lamin 0.0033 0.0626 0.089
Mycobacterium leprae Probable lipase LipE 0.0041 0.0956 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.1085 0.1485
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0956 0.1202
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0999 0.0499
Schistosoma mansoni bromodomain containing protein 0.0071 0.2227 0.3467
Loa Loa (eye worm) hypothetical protein 0.0043 0.1066 0.1437
Schistosoma mansoni inositol monophosphatase 0.0042 0.0999 0.1491
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.141 0.1819
Echinococcus granulosus lamin 0.0033 0.0626 0.0753
Brugia malayi Bromodomain containing protein 0.0043 0.1063 0.1432
Trypanosoma brucei protein kinase, putative 0.0062 0.1825 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1825 1
Loa Loa (eye worm) beta-lactamase 0.0041 0.0956 0.1288
Echinococcus granulosus lamin dm0 0.0033 0.0626 0.0753
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0626 0.0843
Loa Loa (eye worm) hypothetical protein 0.0019 0.0073 0.0098
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.141 0.1819
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0999 0.0499
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.4843 0.6524
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1825 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0956 0.0149
Echinococcus granulosus zinc finger protein 0.0022 0.019 0.016
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.1825 0.2384
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0329 0.0348
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0956 0.1421
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1085 1
Schistosoma mansoni hypothetical protein 0.0023 0.024 0.0268
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.1085 0.1485
Brugia malayi intermediate filament protein 0.0033 0.0626 0.0843
Loa Loa (eye worm) hypothetical protein 0.0041 0.0956 0.1288
Loa Loa (eye worm) hypothetical protein 0.0041 0.0956 0.1288
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.141 0.2151
Echinococcus multilocularis lamin dm0 0.0033 0.0626 0.0753
Echinococcus multilocularis zinc finger protein 0.0022 0.019 0.016
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.1825 0.2819
Loa Loa (eye worm) inositol-1 0.0042 0.0999 0.1347
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0329 0.0412
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0999 0.0499
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.1825 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.6288 1
Onchocerca volvulus 0.0041 0.0956 0.0982
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0999 0.0499
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.141 0.1819
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.7423 1
Brugia malayi Bromodomain containing protein 0.0084 0.2774 0.3737
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.1825 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0999 0.0499
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.1825 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0601 0.081
Loa Loa (eye worm) hypothetical protein 0.0041 0.0956 0.1288
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0956 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0956 0.1288
Brugia malayi beta-lactamase family protein 0.0041 0.0956 0.1288
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0956 0.1288
Schistosoma mansoni inositol monophosphatase 0.0042 0.0999 0.1491
Loa Loa (eye worm) hypothetical protein 0.0046 0.1177 0.1585
Echinococcus multilocularis musashi 0.0033 0.0626 0.0753
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0956 0.0149
Brugia malayi beta-lactamase family protein 0.0041 0.0956 0.1288
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.024 0.0323
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.1825 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.141 0.19
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0956 0.0149
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1085 0.1485
Schistosoma mansoni alpha-glucosidase 0.0169 0.6288 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.7423 1
Mycobacterium tuberculosis Conserved protein 0.0041 0.0956 0.0149
Schistosoma mansoni zinc finger protein 0.0022 0.019 0.0189
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0042 0.0999 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1085 0.1485
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0101 0.0136
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1085 0.1485
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0626 0.0843
Brugia malayi beta-lactamase 0.0041 0.0956 0.1288
Loa Loa (eye worm) hypothetical protein 0.008 0.2574 0.3468
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.1825 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1085 0.1485
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.1085 0.1377
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0956 0.1202
Loa Loa (eye worm) hypothetical protein 0.0033 0.0626 0.0843
Echinococcus multilocularis lamin 0.0033 0.0626 0.0753
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.1085 0.1485
Echinococcus granulosus intermediate filament protein 0.0033 0.0626 0.0753
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1085 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0953 0.1197
Onchocerca volvulus 0.0114 0.3989 1
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.1825 0.2384
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1825 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.7423 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.1825 0.2384
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0956 0.0149
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0956 0.0149
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0956 0.0149
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.141 0.19
Onchocerca volvulus 0.0041 0.0956 0.0982
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1085 0.1485
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.2061 0.2705
Loa Loa (eye worm) hypothetical protein 0.0048 0.1266 0.1705
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0999 0.1261
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0999 0.0499
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0956 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.1825 0.2384
Brugia malayi Inositol-1 0.0042 0.0999 0.1347
Schistosoma mansoni intermediate filament proteins 0.0033 0.0626 0.089
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0329 0.0348
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0956 0.0149
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.1825 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.2061 0.2705
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.1085 0.1462
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.0999 0.5
Brugia malayi MH2 domain containing protein 0.0134 0.4843 0.6524
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0626 0.0843
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.1825 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0956 0.1421
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0999 0.1261
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.4843 0.6524
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1085 0.1485
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0956 0.1288
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.1825 0.2459
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1085 0.1485
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.141 0.2151
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.1085 0.1485
Loa Loa (eye worm) hypothetical protein 0.0041 0.0956 0.1288
Schistosoma mansoni alpha glucosidase 0.0044 0.1085 0.1629
Brugia malayi PHD-finger family protein 0.0028 0.0439 0.0591
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.1825 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1085 0.1485
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.7423 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.141 0.2151
Schistosoma mansoni lamin 0.0033 0.0626 0.089
Mycobacterium tuberculosis Conserved protein 0.0041 0.0956 0.0149
Onchocerca volvulus 0.0041 0.0956 0.0982
Loa Loa (eye worm) hypothetical protein 0.0041 0.0956 0.1288
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.1085 0.1377
Brugia malayi MAP kinase sur-1 0.0062 0.1825 0.2459
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.141 0.1819
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.1825 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.7423 1
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.1825 0.5
Trypanosoma brucei glucosidase, putative 0.0044 0.1085 0.1485

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 251 uM Inhibition of alpha-galactosidase in green coffee bean after 30 mins by spectrophotometric analysis ChEMBL. No reference
IC50 (binding) > 1000 uM Inhibition of beta-galactosidase in bovine liver after 30 mins by spectrophotometric analysis ChEMBL. No reference

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.
 
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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