Detailed information for compound 1768627

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 227.686 | Formula: C8H18ClNO4
  • H donors: 5 H acceptors: 4 LogP: -0.59 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H]1N[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O.Cl
  • InChi: 1S/C8H17NO4.ClH/c1-2-4-6(11)8(13)7(12)5(3-10)9-4;/h4-13H,2-3H2,1H3;1H/t4-,5-,6-,7+,8+;/m0./s1
  • InChiKey: WDFAPBKJJDIOFL-RFSUHJQQSA-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
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.3177 0.5556 0.5556
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.394 0.7316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.1025 0.0593 0.0659
Brugia malayi Integrin alpha pat-2 precursor 0.1571 0.1852 0.2531
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0768 0 0.5
Leishmania major phosphatidylinositol 3-kinase, putative 0.0768 0 0.5
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.3177 0.5556 0.5
Brugia malayi Serine/threonine-protein kinase Pim-3 0.3177 0.5556 0.7595
Loa Loa (eye worm) hypothetical protein 0.1188 0.0969 0.1076
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.394 0.7316 1
Entamoeba histolytica hypothetical protein 0.3508 0.632 0.8639
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.12 0.0996 0.0996
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.12 0.0996 0.1361
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.143 0.1527 0.2087
Brugia malayi Dual specificity mitogen-activated protein kinase kinase 7. -TRUNCATED- 0.3516 0.6339 0.8665
Schistosoma mansoni integrin beta subunit 0.1895 0.2599 0.2599
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.394 0.7316 1
Brugia malayi Protein kinase domain containing protein 0.3177 0.5556 0.7595
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.1862 0.2523 0.2523
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.1025 0.0593 0.0811
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.394 0.7316 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.2846 0.4793 0.5
Loa Loa (eye worm) CAMK/PIM protein kinase 0.3177 0.5556 0.6171
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.5104 1 1
Schistosoma mansoni protein kinase 0.3516 0.6339 0.6339
Echinococcus multilocularis integrin beta 2 0.2384 0.3727 0.3727
Echinococcus multilocularis integrin alpha 3 0.1204 0.1006 0.1006
Schistosoma mansoni integrin alpha 0.1571 0.1852 0.1852
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.3516 0.6339 0.704
Schistosoma mansoni serine/threonine protein kinase 0.3177 0.5556 0.5556
Echinococcus granulosus integrin beta 2 0.2384 0.3727 0.3727
Loa Loa (eye worm) hypothetical protein 0.2078 0.3021 0.3355
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0768 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.12 0.0996 0.1361
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.1862 0.2523 0.2523
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.12 0.0996 0.1361
Loa Loa (eye worm) integrin beta-2 0.3218 0.5651 0.6276
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.5104 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.394 0.7316 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.12 0.0996 0.1361
Loa Loa (eye worm) hypothetical protein 0.0867 0.0227 0.0252
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0768 0 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.12 0.0996 0.1361
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.12 0.0996 0.1361
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.3516 0.6339 0.704
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.3278 0.5789 0.7913
Loa Loa (eye worm) integrin alpha pat-2 0.2422 0.3814 0.4236
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.1164 0.0912 0.1247
Loa Loa (eye worm) CAMK/PIM protein kinase 0.3177 0.5556 0.6171
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.3278 0.5789 0.7913
Brugia malayi Integrin alpha cytoplasmic region family protein 0.1188 0.0969 0.1325
Echinococcus granulosus dual specificity mitogen activated protein 0.3516 0.6339 0.6339
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1862 0.2523 0.3449
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.394 0.7316 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0768 0 0.5
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0768 0 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.12 0.0996 0.1361
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.3177 0.5556 0.5556
Brugia malayi Integrin beta pat-3 precursor 0.3218 0.5651 0.7724
Loa Loa (eye worm) phosphatidylinositol 3 0.4672 0.9004 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.3765 0.6913 0.9449
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.3508 0.632 0.8639
Loa Loa (eye worm) hypothetical protein 0.1234 0.1073 0.1192
Echinococcus multilocularis dual specificity mitogen activated protein 0.3516 0.6339 0.6339
Echinococcus granulosus integrin alpha 3 0.1204 0.1006 0.1006
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.394 0.7316 1
Loa Loa (eye worm) hypothetical protein 0.1862 0.2523 0.2802
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.12 0.0996 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 72 uM Inhibition of bovine kidney alpha-L-fucosidase ChEMBL. 23611766
Inhibition (binding) = 0 % Inhibition of yeast alpha-glucosidase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 0.6 % Inhibition of coffee bean alpha-galactosidase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 0.8 % Inhibition of bovine liver beta-glucuronidase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 6 % Inhibition of pig kidney alpha, alpha trehalase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 6.1 % Inhibition of Aspergillus niger alpha-glucosidase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 6.5 % Inhibition of bovine liver beta-galactosidase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 12.6 % Inhibition of bovine liver beta-glucosidase at 1000 uM ChEMBL. 23611766

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

1 literature reference was collected for this gene.

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