Detailed information for compound 106092

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.63 | Formula: C25H36N2O3S
  • H donors: 1 H acceptors: 4 LogP: 4.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)Cc1cn(nc1C2)S(=O)(=O)C(C)C
  • InChi: 1S/C25H36N2O3S/c1-6-25(28)12-10-21-19-8-7-18-13-22-17(15-27(26-22)31(29,30)16(2)3)14-23(18,4)20(19)9-11-24(21,25)5/h1,15-16,18-21,28H,7-14H2,2-5H3/t18-,19?,20?,21?,23-,24-,25-/m0/s1
  • InChiKey: BVUUDKYRQIKWHN-IXUVMYDGSA-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 0.2228 0.6888 0.6844
Schistosoma mansoni ceramide glucosyltransferase 0.2976 0.923 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0064 0.0064
Brugia malayi Glycosyl hydrolases family 31 protein 0.0171 0.0449 0.0449
Giardia lamblia Ceramide glucosyltransferase 0.1349 0.4136 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.1786 0.5504 0.5504
Echinococcus multilocularis ceramide glucosyltransferase 0.2976 0.923 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0016 0.0016
Echinococcus multilocularis lysosomal alpha glucosidase 0.1786 0.5504 0.5963
Trypanosoma brucei glycosyl hydrolase-like protein 0.0171 0.0449 1
Trypanosoma cruzi hypothetical protein, conserved 0.0171 0.0449 0.5
Echinococcus granulosus snurportin 1 0.0299 0.0847 0.0918
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.3222 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.1786 0.5504 0.5963
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0077 0.0154 0.0154
Trichomonas vaginalis glucosylceramidase, putative 0.2114 0.6531 0.6483
Echinococcus granulosus ceramide glucosyltransferase 0.2976 0.923 1
Echinococcus multilocularis geminin 0.0164 0.0427 0.0463
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.2976 0.923 1
Brugia malayi Ceramide glucosyltransferase 0.2976 0.923 0.923
Echinococcus multilocularis bile acid beta glucosidase 0.2597 0.8043 0.8714
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0077 0.0154 0.0154
Trichomonas vaginalis maltase-glucoamylase, putative 0.0171 0.0449 0.0315
Trichomonas vaginalis alpha-glucosidase, putative 0.0171 0.0449 0.0315
Trichomonas vaginalis glucosylceramidase, putative 0.3222 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0084 0.0176 0.0191
Onchocerca volvulus 0.12 0.367 0.3667
Plasmodium falciparum importin beta, putative 0.0028 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0171 0.0449 0.0315
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0064 0.0064
Trypanosoma cruzi hypothetical protein, conserved 0.0171 0.0449 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.0427 0.0463
Schistosoma mansoni hypothetical protein 0.0164 0.0427 0.0463
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0171 0.0449 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.2114 0.6531 0.6483
Echinococcus granulosus bile acid beta glucosidase 0.2597 0.8043 0.8714
Schistosoma mansoni alpha glucosidase 0.0171 0.0449 0.0487
Onchocerca volvulus Glucosylceramidase homolog 0.2114 0.6531 0.6926
Schistosoma mansoni bile acid beta-glucosidase-related 0.2597 0.8043 0.8714
Trichomonas vaginalis beta-glucosidase, putative 0.013 0.032 0.0184
Trichomonas vaginalis maltase-glucoamylase, putative 0.0171 0.0449 0.0315
Echinococcus granulosus lysosomal alpha glucosidase 0.1786 0.5504 0.5963
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0171 0.0449 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0077 0.0154 0.0167
Leishmania major glycosyl hydrolase-like protein 0.0171 0.0449 0.5
Trypanosoma brucei glucosidase, putative 0.0171 0.0449 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0299 0.0847 0.0847
Echinococcus multilocularis neutral alpha glucosidase AB 0.0171 0.0449 0.0487
Loa Loa (eye worm) ceramide glucosyltransferase 0.2976 0.923 0.923
Trichomonas vaginalis alpha-glucosidase, putative 0.0171 0.0449 0.0315
Trichomonas vaginalis glucosylceramidase, putative 0.3222 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0084 0.0176 0.0191
Trichomonas vaginalis glucosylceramidase, putative 0.3222 1 1
Schistosoma mansoni alpha-glucosidase 0.1786 0.5504 0.5963
Loa Loa (eye worm) hypothetical protein 0.0171 0.0449 0.0449
Trichomonas vaginalis glucosylceramidase, putative 0.2114 0.6531 0.6483
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0171 0.0449 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0122 0.0122
Trichomonas vaginalis glucosylceramidase, putative 0.2114 0.6531 0.6483
Trichomonas vaginalis glucosylceramidase, putative 0.3222 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0171 0.0449 0.0315
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0171 0.0449 0.0315
Echinococcus multilocularis snurportin 1 0.0299 0.0847 0.0918
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0016 0.0016
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0064 0.0064
Trichomonas vaginalis glucosylceramidase, putative 0.3222 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0171 0.0449 0.0315
Trichomonas vaginalis glycoside hydrolases, putative 0.013 0.032 0.0184
Echinococcus granulosus non lysosomal glucosylceramidase 0.2597 0.8043 0.8714
Plasmodium vivax importin-beta 2, putative 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1753 0.54 0.54
Trichomonas vaginalis alpha-glucosidase, putative 0.0171 0.0449 0.0315
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0077 0.0154 0.0167
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0171 0.0449 0.0449
Schistosoma mansoni ceramide glucosyltransferase 0.2976 0.923 1
Trichomonas vaginalis glucosylceramidase, putative 0.2228 0.6888 0.6844
Echinococcus granulosus geminin 0.0164 0.0427 0.0463
Trichomonas vaginalis alpha-glucosidase, putative 0.0171 0.0449 0.0315
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0171 0.0449 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0171 0.0449 0.0315
Trichomonas vaginalis glucosylceramidase, putative 0.3222 1 1
Leishmania major alpha glucosidase II subunit, putative 0.0171 0.0449 0.5
Echinococcus multilocularis non lysosomal glucosylceramidase 0.2597 0.8043 0.8714
Trichomonas vaginalis glucosylceramidase, putative 0.2114 0.6531 0.6483
Trichomonas vaginalis glucosylceramidase, putative 0.2114 0.6531 0.6483
Echinococcus granulosus neutral alpha glucosidase AB 0.0171 0.0449 0.0487
Schistosoma mansoni hypothetical protein 0.0299 0.0847 0.0918
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0171 0.0449 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0171 0.0449 0.0315
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0171 0.0449 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0171 0.0449 0.0315
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0171 0.0449 0.0315
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0064 0.0064
Schistosoma mansoni bile acid beta-glucosidase-related 0.2597 0.8043 0.8714
Trichomonas vaginalis alpha-glucosidase, putative 0.0171 0.0449 0.0315
Schistosoma mansoni hypothetical protein 0.0033 0.0016 0.0017
Brugia malayi Glycosyl hydrolases family 31 protein 0.0171 0.0449 0.0449
Trichomonas vaginalis alpha-glucosidase, putative 0.0171 0.0449 0.0315
Trichomonas vaginalis glucosylceramidase, putative 0.2114 0.6531 0.6483
Brugia malayi RNA, U transporter 1 0.008 0.0161 0.0161
Schistosoma mansoni alpha-glucosidase 0.1786 0.5504 0.5963
Brugia malayi Glycosyl hydrolases family 31 protein 0.1786 0.5504 0.5504
Trichomonas vaginalis sucrase-isomaltase, putative 0.0171 0.0449 0.0315

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 100 mg kg-1 Antiandrogenic activity as the dose required to inhibit testosterone propionate-induced rat ventral prostrate weight gain in castrated immature rat by 50%. ChEMBL. 2374140
RBA (binding) < 0.01 Relative binding affinity against rat ventral prostrate androgen receptor using competition assay after 1 hour. ChEMBL. 2374140
RBA (binding) < 0.01 Relative binding affinity against rat ventral prostrate androgen receptor using competition assay after 18 hours. ChEMBL. 2374140
RBA (binding) < 0.01 Relative binding affinity against rat ventral prostrate androgen receptor using competition assay after 1 hour. ChEMBL. 2374140
RBA (binding) < 0.01 Relative binding affinity against rat ventral prostrate androgen receptor using competition assay after 18 hours. ChEMBL. 2374140

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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