Detailed information for compound 17008

Basic information

Technical information
  • TDR Targets ID: 17008
  • Name: N-[3-[cyclopropyl-(2-hydroxy-4-oxo-6,7,8,9-te trahydro-5H-cyclohepta[b]pyran-3-yl)methyl]ph enyl]ethenesulfonamide
  • MW: 415.503 | Formula: C22H25NO5S
  • H donors: 2 H acceptors: 4 LogP: 4.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CS(=O)(=O)Nc1cccc(c1)C(c1c(O)oc2c(c1=O)CCCCC2)C1CC1
  • InChi: 1S/C22H25NO5S/c1-2-29(26,27)23-16-8-6-7-15(13-16)19(14-11-12-14)20-21(24)17-9-4-3-5-10-18(17)28-22(20)25/h2,6-8,13-14,19,23,25H,1,3-5,9-12H2
  • InChiKey: GSGZEKIYJDRTOC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-[cyclopropyl-(2-hydroxy-4-keto-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-3-yl)methyl]phenyl]ethenesulfonamide

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 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0869 0.5321 1
Loa Loa (eye worm) FKBP5 protein 0.0869 0.5321 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0869 0.5321 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0869 0.5321 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0869 0.5321 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.012 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0869 0.5321 1
Schistosoma mansoni immunophilin 0.0869 0.5321 0.5321
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0749 0.4472 0.8404
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1123 0.1123
Onchocerca volvulus 0.012 0 0.5
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.012 0 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0869 0.5321 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0869 0.5321 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0869 0.5321 1
Loa Loa (eye worm) hypothetical protein 0.0749 0.4472 0.8404
Onchocerca volvulus 0.012 0 0.5
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.012 0 0.5
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.012 0 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0869 0.5321 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.012 0 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0869 0.5321 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0869 0.5321 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0869 0.5321 0.5321
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.012 0 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0869 0.5321 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0869 0.5321 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0869 0.5321 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0869 0.5321 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.012 0 0.5
Trichomonas vaginalis immunophilin, putative 0.0869 0.5321 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0749 0.4472 0.8404
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0869 0.5321 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0869 0.5321 1
Schistosoma mansoni immunophilin 0.0869 0.5321 0.5321
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.012 0 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0869 0.5321 1
Echinococcus multilocularis fk506 binding protein 0.0869 0.5321 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0869 0.5321 1
Leishmania major peptidylprolyl isomerase-like protein 0.0869 0.5321 1
Schistosoma mansoni immunophilin 0.0749 0.4472 0.4472
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.012 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0869 0.5321 1
Leishmania major fk506-binding protein 1-like protein 0.0869 0.5321 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0869 0.5321 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0869 0.5321 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0869 0.5321 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 200 nM Binding affinity against HIV-1 protease ChEMBL. 9089336
Ki (binding) > 200 nM Binding affinity against HIV-1 protease ChEMBL. 9089336

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.