Detailed information for compound 1991217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 288.363 | Formula: C12H20N2O4S
  • H donors: 3 H acceptors: 3 LogP: -0.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1[C@H]2N=C(S[C@H]2O[C@@H]([C@H]1O)C(O)(C)C)N1CCC1
  • InChi: 1S/C12H20N2O4S/c1-12(2,17)9-8(16)7(15)6-10(18-9)19-11(13-6)14-4-3-5-14/h6-10,15-17H,3-5H2,1-2H3/t6-,7-,8+,9+,10-/m1/s1
  • InChiKey: FBYKYXRFVONASV-FHNUBNKASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens meningioma expressed antigen 5 (hyaluronidase) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hyaluronidase Get druggable targets OG5_131612 All targets in OG5_131612
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131612 All targets in OG5_131612
Schistosoma japonicum ko:K01197 hyaluronoglucosaminidase [EC3.2.1.35], putative Get druggable targets OG5_131612 All targets in OG5_131612
Echinococcus multilocularis bifunctional protein NCOAT Get druggable targets OG5_131612 All targets in OG5_131612
Echinococcus granulosus bifunctional protein NCOAT Get druggable targets OG5_131612 All targets in OG5_131612
Schistosoma mansoni Hyaluronidase Get druggable targets OG5_131612 All targets in OG5_131612
Schistosoma japonicum ko:K01262 X-Pro aminopeptidase [EC3.4.11.9], putative Get druggable targets OG5_131612 All targets in OG5_131612
Schistosoma japonicum Bifunctional protein NCOAT, putative Get druggable targets OG5_131612 All targets in OG5_131612
Brugia malayi Hyaluronidase family protein Get druggable targets OG5_131612 All targets in OG5_131612
Schistosoma mansoni aminopeptidase P homologue (M24 family) Get druggable targets OG5_131612 All targets in OG5_131612
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
Brugia malayi isocitrate dehydrogenase 0.0018 0 0.0001
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0356 0.3697 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0018 0.0002 0.0005
Loa Loa (eye worm) hypothetical protein 0.0033 0.0166 0.045
Loa Loa (eye worm) hypothetical protein 0.0139 0.1322 0.3575
Schistosoma mansoni Hyaluronidase 0.0327 0.338 0.9142
Echinococcus granulosus bifunctional protein NCOAT 0.0327 0.338 0.9142
Trichomonas vaginalis rotamase, putative 0.0036 0.0195 0.9111
Trichomonas vaginalis rotamase, putative 0.0037 0.0204 1
Brugia malayi MH2 domain containing protein 0.0018 0.0002 0.0006
Echinococcus granulosus geminin 0.0179 0.1758 0.4755
Schistosoma mansoni hypothetical protein 0.004 0.0235 0.0636
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0097 0.5
Brugia malayi RNA, U transporter 1 0.0095 0.0839 0.2483
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0235 0.0636
Brugia malayi Smad1 0.0018 0.0002 0.0006
Loa Loa (eye worm) MH2 domain-containing protein 0.0018 0.0002 0.0005
Echinococcus granulosus smad 0.0018 0.0002 0.0005
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0 0.5
Entamoeba histolytica hypothetical protein 0.004 0.0235 1
Toxoplasma gondii peptidylprolyl isomerase 0.0036 0.0195 1
Brugia malayi Isocitrate dehydrogenase 0.0018 0 0.0001
Brugia malayi Hyaluronidase family protein 0.0327 0.338 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0429 0.1268
Loa Loa (eye worm) transcription factor SMAD2 0.0269 0.2742 0.7417
Loa Loa (eye worm) hypothetical protein 0.0039 0.023 0.0623
Schistosoma mansoni rotamase 0.0037 0.0204 0.0552
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0036 0.0195 1
Echinococcus granulosus snurportin 1 0.0356 0.3697 1
Echinococcus multilocularis Smad4 0.0018 0.0002 0.0002
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0166 0.8551
Echinococcus granulosus expressed protein 0.0037 0.0204 0.0552
Brugia malayi MH2 domain containing protein 0.0018 0.0002 0.0006
Loa Loa (eye worm) MH2 domain-containing protein 0.0269 0.2742 0.7417
Entamoeba histolytica hypothetical protein 0.004 0.0235 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0235 0.0636
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0429 0.1159
Brugia malayi MH2 domain containing protein 0.0269 0.2742 0.8113
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0 0.0001
Plasmodium vivax importin-beta 2, putative 0.0033 0.0166 1
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0036 0.0195 1
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0037 0.0204 0.0552
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0037 0.0204 0.0604
Echinococcus multilocularis smad 0.0018 0.0002 0.0002
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0235 0.0235
Brugia malayi hypothetical protein 0.004 0.0235 0.0696
Schistosoma mansoni hypothetical protein 0.0179 0.1758 0.4755
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0 0.0001
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0327 0.338 0.9142
Echinococcus granulosus TGF beta signal transducer SmadC 0.0018 0.0002 0.0005
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0 0.0001
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0036 0.0195 1
Schistosoma mansoni importin beta-1 0.0033 0.0166 0.045
Schistosoma mansoni hypothetical protein 0.0179 0.1758 0.4755
Schistosoma mansoni smad1 5 8 and 0.0018 0.0002 0.0005
Schistosoma mansoni Smad4 0.0018 0.0002 0.0005
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0018 0.0002 0.0002
Brugia malayi Importin beta-1 subunit 0.0033 0.0166 0.0493
Leishmania major importin beta-1 subunit, putative 0.0027 0.0097 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0018 0.0002 0.0005
Echinococcus multilocularis expressed protein 0.0037 0.0204 0.0204
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.023 0.0681
Schistosoma mansoni smad 0.0018 0.0002 0.0005
Entamoeba histolytica hypothetical protein 0.004 0.0235 1
Schistosoma mansoni smad1 5 8 and 0.0018 0.0002 0.0005
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0036 0.0195 0.7057
Echinococcus granulosus importin subunit beta 1 0.0033 0.0166 0.045
Echinococcus multilocularis mothers against decapentaplegic 5 0.0018 0.0002 0.0002
Echinococcus multilocularis geminin 0.0179 0.1758 0.1758
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0204 1
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.0166 0.8551
Brugia malayi MH1 domain containing protein 0.0018 0.0002 0.0006
Schistosoma mansoni smad1 5 8 and 0.0018 0.0002 0.0005
Loa Loa (eye worm) hypothetical protein 0.0057 0.0429 0.1159
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0166 0.8551
Loa Loa (eye worm) MH1 domain-containing protein 0.0018 0.0002 0.0005
Echinococcus multilocularis bifunctional protein NCOAT 0.0327 0.338 0.338
Schistosoma mansoni hypothetical protein 0.0039 0.023 0.0623
Echinococcus multilocularis snurportin 1 0.0356 0.3697 0.3697
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0166 0.0166
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0429 0.1268
Brugia malayi MH1 domain containing protein 0.0018 0.0002 0.0006
Echinococcus granulosus Smad4 0.0018 0.0002 0.0005
Schistosoma mansoni hypothetical protein 0.0356 0.3697 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0036 0.0195 1
Loa Loa (eye worm) hyaluronidase 0.0327 0.338 0.9142
Plasmodium falciparum importin beta, putative 0.0033 0.0166 1
Loa Loa (eye worm) Smad1 0.0018 0.0002 0.0005
Entamoeba histolytica hypothetical protein 0.004 0.0235 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 16.28 nM BindingDB_Patents: Inhibition Assay. Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acetyl-ß-D-glucosaminide dihydrate (Sigma M2133) dissolved in ddH2O, as a substrate. The amount of purified human O-GlcNAcase enzyme used in the reaction is 0.7 nM. Test compound of varying concentrations is added to the enzyme prior to initiation of the reaction. The reaction is performed at room temperature in a 96-well plate and is initiated with the addition of substrate. The production of fluorescent product is measured every 60 sec for 45 min with a Tecan Infinite M200 plate-reader with excitation at 355 nM and emission detected at 460 nM, with 4-Methylumbelliferone (Sigma M1381) used to produce a standard curve. The slope of product production is determined for each concentration of compound tested and plotted, using standard curve fitting algorithms for sigmoidal dose response curves. 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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