Detailed information for compound 116383

Basic information

Technical information
  • TDR Targets ID: 116383
  • Name: [5-tert-butyl-4-[[2-cyclohexyl-6-hydroxy-2-[2 -(4-hydroxyphenyl)ethyl]-4-oxo-3H-pyran-5-yl] sulfanyl]-2-methylphenyl] N-ethylsulfamate
  • MW: 617.816 | Formula: C32H43NO7S2
  • H donors: 3 H acceptors: 5 LogP: 7.98 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNS(=O)(=O)Oc1cc(c(cc1C)SC1=C(O)OC(CC1=O)(CCc1ccc(cc1)O)C1CCCCC1)C(C)(C)C
  • InChi: 1S/C32H43NO7S2/c1-6-33-42(37,38)40-27-19-25(31(3,4)5)28(18-21(27)2)41-29-26(35)20-32(39-30(29)36,23-10-8-7-9-11-23)17-16-22-12-14-24(34)15-13-22/h12-15,18-19,23,33-34,36H,6-11,16-17,20H2,1-5H3
  • InChiKey: HMDRBBLFDINQDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [5-tert-butyl-4-[[2-cyclohexyl-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-4-oxo-3H-pyran-5-yl]sulfanyl]-2-methyl-phenyl] N-ethylsulfamate
  • N-ethylsulfamic acid [5-tert-butyl-4-[[2-cyclohexyl-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-4-oxo-3H-pyran-5-yl]thio]-2-methylphenyl] ester
  • N-ethylsulfamic acid [5-tert-butyl-4-[[2-cyclohexyl-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-4-keto-3H-pyran-5-yl]thio]-2-methyl-phenyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis thymidine phosphorylase 0.2891 1 0.5
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.4783 1
Mycobacterium ulcerans thymidine phosphorylase 0.2891 1 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0816 0.206 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.2891 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.4 uM In vitro inhibition of HIV-1 (IIIB) cytopathic effects in CEM (human leukaemia) cells. ChEMBL. 10465549
IC50 (binding) = 4.8 nM Tested in vitro for HIV protease (PR) binding affinity ChEMBL. 10465549
IC50 (binding) = 4.8 nM Tested in vitro for HIV protease (PR) binding affinity ChEMBL. 10465549
TC50 (functional) = 67 uM In vitro Cytotoxicity against uninfected CEM (human leukaemia) cells. ChEMBL. 10465549
Therapeutic index (ADMET) = 48 Therapeutic index of the compound was determined ChEMBL. 10465549

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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