Detailed information for compound 106172

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.78 | Formula: C17H17ClN2O6
  • H donors: 1 H acceptors: 4 LogP: 2.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/C(=C\1/C(=NC(=C(C1c1cc(ccc1Cl)[N+](=O)[O-])C(=O)OC)C)C)/O
  • InChi: 1S/C17H17ClN2O6/c1-8-13(16(21)25-3)15(14(9(2)19-8)17(22)26-4)11-7-10(20(23)24)5-6-12(11)18/h5-7,15,21H,1-4H3/b16-13-
  • InChiKey: ZWRCMVHKUKUTSC-SSZFMOIBSA-N  

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 glucosylceramidase, putative 0.4032 0.6485 0.6485
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0244 0.0182 0.5
Trichomonas vaginalis maltase-glucoamylase, putative 0.0244 0.0182 0.0182
Trichomonas vaginalis alpha-glucosidase, putative 0.0244 0.0182 0.0182
Giardia lamblia Ceramide glucosyltransferase 0.2573 0.4057 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.4032 0.6485 0.6485
Echinococcus multilocularis ceramide glucosyltransferase 0.5676 0.922 1
Echinococcus granulosus ceramide glucosyltransferase 0.5676 0.922 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0244 0.0182 0.0182
Echinococcus multilocularis lysosomal alpha glucosidase 0.2537 0.3997 0.4221
Trichomonas vaginalis glucosylceramidase, putative 0.6145 1 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0244 0.0182 0.0182
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.5676 0.922 1
Trypanosoma brucei glucosidase, putative 0.0244 0.0182 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0244 0.0182 0.0182
Trichomonas vaginalis alpha-glucosidase, putative 0.0244 0.0182 0.0182
Trichomonas vaginalis alpha-glucosidase, putative 0.0244 0.0182 0.0182
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0244 0.0182 0.5
Echinococcus multilocularis non lysosomal glucosylceramidase 0.4952 0.8016 0.8669
Trypanosoma cruzi hypothetical protein, conserved 0.0244 0.0182 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0244 0.0182 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0244 0.0182 0.0182
Schistosoma mansoni ceramide glucosyltransferase 0.5676 0.922 1
Onchocerca volvulus Glucosylceramidase homolog 0.4032 0.6485 0.6974
Schistosoma mansoni alpha-glucosidase 0.2537 0.3997 0.4221
Trichomonas vaginalis glucosylceramidase, putative 0.6145 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0244 0.0182 0.0182
Trichomonas vaginalis alpha-glucosidase, putative 0.0244 0.0182 0.0182
Trichomonas vaginalis glucosylceramidase, putative 0.4249 0.6846 0.6846
Trichomonas vaginalis glucosylceramidase, putative 0.4032 0.6485 0.6485
Trichomonas vaginalis glucosylceramidase, putative 0.4249 0.6846 0.6846
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0244 0.0182 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0244 0.0182 0.0182
Schistosoma mansoni alpha-glucosidase 0.2537 0.3997 0.4221
Onchocerca volvulus 0.1704 0.2613 0.2689
Schistosoma mansoni bile acid beta-glucosidase-related 0.4952 0.8016 0.8669
Leishmania major alpha glucosidase II subunit, putative 0.0244 0.0182 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.4032 0.6485 0.6485
Brugia malayi Ceramide glucosyltransferase 0.5676 0.922 0.9205
Echinococcus multilocularis bile acid beta glucosidase 0.4952 0.8016 0.8669
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.6145 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.4032 0.6485 0.6485
Schistosoma mansoni bile acid beta-glucosidase-related 0.4952 0.8016 0.8669
Trypanosoma brucei glycosyl hydrolase-like protein 0.0244 0.0182 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0244 0.0182 0.0182
Echinococcus multilocularis lysosomal alpha glucosidase 0.2537 0.3997 0.4221
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0244 0.0182 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0244 0.0182 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.6145 1 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0244 0.0182 0.0182
Trichomonas vaginalis glucosylceramidase, putative 0.6145 1 1
Schistosoma mansoni ceramide glucosyltransferase 0.5676 0.922 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0244 0.0182 0.0182
Loa Loa (eye worm) ceramide glucosyltransferase 0.5676 0.922 0.9205
Echinococcus granulosus non lysosomal glucosylceramidase 0.4952 0.8016 0.8669
Leishmania major glycosyl hydrolase-like protein 0.0244 0.0182 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.4032 0.6485 0.6485
Echinococcus granulosus bile acid beta glucosidase 0.4952 0.8016 0.8669
Echinococcus granulosus lysosomal alpha glucosidase 0.2537 0.3997 0.4221
Trichomonas vaginalis glucosylceramidase, putative 0.6145 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0244 0.0182 0.0182
Brugia malayi Glycosyl hydrolases family 31 protein 0.2537 0.3997 0.3886
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0244 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.3343 0.5339 0.5252
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0244 0.0182 0.0182
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0244 0.0182 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.4032 0.6485 0.6485
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.2537 0.3997 0.3886
Trichomonas vaginalis glucosylceramidase, putative 0.6145 1 1

Activities

Activity type Activity value Assay description Source Reference
Bmax1 (binding) = 49 % Bmax1 from dihydropyridine receptor binding assay in guinea pig myocardial membranes ChEMBL. 2834556
Bmax1 (binding) = 49 % Bmax1 from dihydropyridine receptor binding assay in guinea pig myocardial membranes ChEMBL. 2834556
Bmax2 (binding) = 51 % Bmax2 from dihydropyridine receptor binding assay in guinea pig myocardial membranes ChEMBL. 2834556
Bmax2 (binding) = 51 % Bmax2 from dihydropyridine receptor binding assay in guinea pig myocardial membranes ChEMBL. 2834556
IC50 (functional) = 13.6 nM Compound was tested for ability to relax potassium-con-tracted rabbit aorta smooth muscle ChEMBL. 2834556
Kd1 (binding) = 0.95 nM Dissociation constant for inhibition of [3H]-nitrendipine binding to guinea pig myocardial membranes ChEMBL. 2834556
Kd1 (binding) = 0.95 nM Dissociation constant for inhibition of [3H]-nitrendipine binding to guinea pig myocardial membranes ChEMBL. 2834556
Kd2 (binding) = 74.4 nM Dissociation constant for inhibition of [3H]-nitrendipine binding to guinea pig myocardial membranes ChEMBL. 2834556
Kd2 (binding) = 74.4 nM Dissociation constant for inhibition of [3H]-nitrendipine binding to guinea pig myocardial membranes ChEMBL. 2834556
Log 1/EC50 (functional) = 7.52 Effective concentration required to produce mechanical response determined in muscle strips of guinea pig ChEMBL. 2846838

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

2 literature references were collected for this gene.

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