Detailed information for compound 411453

Basic information

Technical information
  • TDR Targets ID: 411453
  • Name: [(8R,9S,13S,14S,17S)-13-methyl-3-sulfamoyloxy -6,7,8,9,11,12,14,15,16,17-decahydrocyclopent a[a]phenanthren-17-yl] N,N-dibenzylsulfamate
  • MW: 610.784 | Formula: C32H38N2O6S2
  • H donors: 1 H acceptors: 4 LogP: 6.13 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: NS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)C
  • InChi: 1S/C32H38N2O6S2/c1-32-19-18-28-27-15-13-26(39-41(33,35)36)20-25(27)12-14-29(28)30(32)16-17-31(32)40-42(37,38)34(21-23-8-4-2-5-9-23)22-24-10-6-3-7-11-24/h2-11,13,15,20,28-31H,12,14,16-19,21-22H2,1H3,(H2,33,35,36)/t28-,29-,30+,31+,32+/m1/s1
  • InChiKey: CLEPPFATKCHCSL-KQLGDFJMSA-N  

Network

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Synonyms

  • N,N-dibenzylsulfamic acid [(8R,9S,13S,14S,17S)-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • [(8R,9S,13S,14S,17S)-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] N,N-bis(phenylmethyl)sulfamate
  • N,N-bis(phenylmethyl)sulfamic acid [(8R,9S,13S,14S,17S)-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • N,N-bis(benzyl)sulfamic acid [(8R,9S,13S,14S,17S)-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

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
Onchocerca volvulus Histone deacetylase 10 homolog 0.0102 0.0212 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.4566 0.5
Schistosoma mansoni histone deacetylase hda2 0.026 0.532 1
Trypanosoma cruzi histone deacetylase, putative 0.0254 0.5123 0.5803
Echinococcus multilocularis histone deacetylase 6 0.0254 0.5123 0.5017
Toxoplasma gondii histone deacetylase HDAC3 0.0237 0.4566 0.8865
Brugia malayi histone deacetylase 3 (HD3) 0.0237 0.4566 0.5145
Schistosoma mansoni histone deacetylase 4 5 0.0254 0.5123 0.963
Echinococcus multilocularis geminin 0.0164 0.2214 0.2046
Loa Loa (eye worm) histone deacetylase 0.0254 0.5123 0.5803
Leishmania major histone deacetylase, putative 0.0254 0.5123 0.1357
Toxoplasma gondii histone deacetylase HDAC2 0.0237 0.4566 0.8865
Plasmodium vivax histone deacetylase, putative 0.0254 0.5123 1
Loa Loa (eye worm) histone deacetylase 1 0.0237 0.4566 0.5145
Schistosoma mansoni hypothetical protein 0.0164 0.2214 0.4162
Loa Loa (eye worm) hypothetical protein 0.0186 0.2932 0.3215
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0405 1 1
Echinococcus granulosus geminin 0.0164 0.2214 0.2046
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0177 0.2632 0.4947
Schistosoma mansoni amine GPCR 0.0178 0.2681 0.504
Leishmania major C-8 sterol isomerase-like protein 0.0364 0.8674 1
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.4566 0.5
Giardia lamblia Histone deacetylase 0.0237 0.4566 0.5
Echinococcus multilocularis histone deacetylase 1 0.0237 0.4566 0.4448
Toxoplasma gondii histone deacetylase HDAC1 0.0254 0.5123 1
Schistosoma mansoni histone deacetylase hda2 0.0102 0.0212 0.0398
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0364 0.8674 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0364 0.8674 1
Echinococcus multilocularis histone deacetylase 6 0.026 0.532 0.5218
Echinococcus multilocularis histone deacetylase 3 0.0237 0.4566 0.4448
Schistosoma mansoni histone deacetylase 1 2 3 0.0102 0.0212 0.0398
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0237 0.4566 0.5
Plasmodium falciparum histone deacetylase 2 0.0254 0.5123 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0237 0.4566 0.5
Echinococcus granulosus histone deacetylase 0.0254 0.5123 0.5017
Plasmodium falciparum histone deacetylase, putative 0.0254 0.5123 1
Schistosoma mansoni histone deacetylase 0.0237 0.4566 0.8582
Schistosoma mansoni histone deacetylase 0.0237 0.4566 0.8582
Plasmodium vivax histone deacetylase 1, putative 0.0237 0.4566 0.8865
Schistosoma mansoni histone deacetylase 4 5 0.0254 0.5123 0.963
Trypanosoma cruzi histone deacetylase, putative 0.0254 0.5123 0.5803
Brugia malayi hypothetical protein 0.0234 0.4472 0.5034
Loa Loa (eye worm) hypothetical protein 0.0237 0.4566 0.5145
Loa Loa (eye worm) histone deacetylase 7A 0.0254 0.5123 0.5803
Trypanosoma cruzi histone deacetylase, putative 0.0254 0.5123 0.5803
Echinococcus multilocularis histone deacetylase 0.0254 0.5123 0.5017
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0184 0.2874 0.272
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.4566 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0184 0.2874 0.272
Trypanosoma brucei histone deacetylase 4 0.0254 0.5123 0.5803
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.4566 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.4472 0.4352
Echinococcus granulosus histone deacetylase 7 0.0254 0.5123 0.5017
Echinococcus granulosus histone deacetylase 3 0.0237 0.4566 0.4448
Loa Loa (eye worm) hypothetical protein 0.0364 0.8674 1
Echinococcus multilocularis histone deacetylase 7 0.0254 0.5123 0.5017
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.4472 0.4352
Trypanosoma cruzi histone deacetylase 1, putative 0.0237 0.4566 0.5145
Echinococcus granulosus histone deacetylase 6 0.0254 0.5123 0.5017
Loa Loa (eye worm) hypothetical protein 0.0158 0.2038 0.2157
Brugia malayi Histone deacetylase family protein 0.0254 0.5123 0.5803
Echinococcus multilocularis histone deacetylase 6 0.0254 0.5123 0.5017
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0364 0.8674 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.1841 0.1925
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.4566 0.5
Loa Loa (eye worm) hypothetical protein 0.0234 0.4472 0.5034
Leishmania major histone deacetylase, putative 0.0254 0.5123 0.1357
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.4566 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0237 0.4566 0.5145
Echinococcus granulosus histone deacetylase 6 0.0254 0.5123 0.5017
Entamoeba histolytica histone deacetylase, putative 0.0237 0.4566 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.0237 0.4566 0.5145
Trypanosoma brucei histone deacetylase, putative 0.0254 0.5123 0.5803
Echinococcus granulosus histone deacetylase 6 0.026 0.532 0.5218
Loa Loa (eye worm) histone deacetylase 3 0.0237 0.4566 0.5145
Trypanosoma brucei histone deacetylase 3 0.0254 0.5123 0.5803
Trypanosoma brucei histone deacetylase 1 0.0237 0.4566 0.5145
Echinococcus granulosus histone deacetylase 1 0.0237 0.4566 0.4448
Plasmodium vivax histone deacetylase 2, putative 0.0254 0.5123 1
Brugia malayi Histone deacetylase family protein 0.0254 0.5123 0.5803
Schistosoma mansoni hypothetical protein 0.0164 0.2214 0.4162
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0237 0.4566 0.5
Brugia malayi Histone deacetylase 1 0.0237 0.4566 0.5145

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 2.39 uM Growth inhibition of human UACC62 cell line ChEMBL. 17181151
GI50 (functional) = 2.39 uM Growth inhibition of human UACC62 cell line ChEMBL. 17181151
GI50 (functional) = 2.41 uM Growth inhibition of human HOP62 cell line ChEMBL. 17181151
GI50 (functional) = 2.41 uM Growth inhibition of human HOP62 cell line ChEMBL. 17181151
GI50 (functional) = 2.44 uM Growth inhibition of human SF539 cell line ChEMBL. 17181151
GI50 (functional) = 2.44 uM Growth inhibition of human SF539 cell line ChEMBL. 17181151
GI50 (functional) = 3.42 uM Growth inhibition of human DU145 cell line ChEMBL. 17181151
GI50 (functional) = 3.42 uM Growth inhibition of human DU145 cell line ChEMBL. 17181151
GI50 (functional) = 4.57 uM Growth inhibition of human MDA-MB-435 cell line ChEMBL. 17181151
GI50 (functional) = 4.57 uM Growth inhibition of human MDA-MB-435 cell line ChEMBL. 17181151
GI50 (functional) = 7.53 uM Growth inhibition of human SN12-C cell line ChEMBL. 17181151
GI50 (functional) = 7.53 uM Growth inhibition of human SN12-C cell line ChEMBL. 17181151
GI50 (functional) = 10.5 uM Growth inhibition of human HCT116 cell line ChEMBL. 17181151
GI50 (functional) = 10.5 uM Growth inhibition of human HCT116 cell line ChEMBL. 17181151
GI50 (functional) = 10.8 uM Growth inhibition of human OVCAR3 cell line ChEMBL. 17181151
GI50 (functional) = 10.8 uM Growth inhibition of human OVCAR3 cell line ChEMBL. 17181151
Inhibition (binding) = 38.2 % Inhibition of STS in placental microsomes at 10 uM by radiometric assay ChEMBL. 17181151
Inhibition (binding) = 38.2 % Inhibition of STS in placental microsomes at 10 uM by radiometric assay ChEMBL. 17181151

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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