Detailed information for compound 200410

Basic information

Technical information
  • TDR Targets ID: 200410
  • Name: N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohex yl]methyl]benzenecarbothioamide
  • MW: 291.452 | Formula: C17H25NOS
  • H donors: 1 H acceptors: 1 LogP: 4.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1C[C@](C)(C/N=C(/c2ccccc2)\S)CC(C1)(C)C
  • InChi: 1S/C17H25NOS/c1-16(2)9-14(19)10-17(3,11-16)12-18-15(20)13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H,18,20)/t14-,17-/m0/s1
  • InChiKey: QCUOJKHVBCEEQF-YOEHRIQHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[(1R,5S)-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]benzenecarbothioamide
  • N-[[(1R,5S)-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]thiobenzamide
  • AIDS-154683
  • AIDS154683
  • Benzenecarbothioamide, N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-

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
Loa Loa (eye worm) hypothetical protein 0.0026 0.0185 0.0275
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0035 0.0309 0.046
Schistosoma mansoni proteasome subunit alpha 7 (T01 family) 0.0035 0.0309 0.0127
Echinococcus multilocularis gamma secretase subunit aph 1 0.0256 0.3661 0.3542
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0459 0.6729 1
Echinococcus granulosus proteasome prosome macropain 0.0459 0.6729 0.6667
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0035 0.0309 0.0127
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0185 0.0275
Echinococcus granulosus Proteasome subunit alpha type 7 0.0035 0.0309 0.0127
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0035 0.0309 0.0127
Onchocerca volvulus Notchless protein homolog 0.0035 0.0309 1
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0035 0.0309 0.0127
Toxoplasma gondii proteasome subunit beta type, putative 0.0459 0.6729 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0459 0.6729 1
Brugia malayi Proteasome subunit alpha type 7-1 0.0035 0.0309 0.046
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0035 0.0309 0.0127
Schistosoma mansoni proteasome catalytic subunit 1 (T01 family) 0.0035 0.0309 0.0127
Loa Loa (eye worm) hypothetical protein 0.0026 0.0178 0.0265
Loa Loa (eye worm) proteasome subunit beta type 3 0.0035 0.0309 0.046
Brugia malayi Proteasome A-type and B-type family protein 0.0459 0.6729 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0035 0.0309 0.046
Plasmodium falciparum proteasome subunit beta type-5 0.0459 0.6729 1
Echinococcus granulosus Proteasome subunit alpha beta 0.0035 0.0309 0.0127
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0459 0.6729 1
Echinococcus granulosus gamma secretase subunit aph 1 0.0256 0.3661 0.3542
Brugia malayi proteasome subunit beta type 1 0.0035 0.0309 0.046
Trypanosoma cruzi Aph-1 protein, putative 0.01 0.1296 0.1537
Brugia malayi proteasome subunit alpha type 6 0.0035 0.0309 0.046
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0035 0.0309 0.5
Brugia malayi proteasome subunit beta type 3 0.0035 0.0309 0.046
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0035 0.0309 0.0127
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0035 0.0309 0.046
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0035 0.0309 0.0127
Echinococcus multilocularis proteasome subunit alpha type 2 0.0035 0.0309 0.0127
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0035 0.0309 0.0127
Echinococcus granulosus subfamily T1A non peptidase ue 0.0035 0.0309 0.0127
Echinococcus multilocularis proteasome subunit beta type 6 0.0035 0.0309 0.0127
Echinococcus granulosus proteasome subunit alpha type 2 0.0035 0.0309 0.0127
Schistosoma mansoni proteasome subunit alpha 3 (T01 family) 0.0035 0.0309 0.0127
Leishmania major proteasome beta 5 subunit, putative 0.0459 0.6729 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0459 0.6729 1
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0035 0.0309 0.046
Brugia malayi proteasome subunit alpha type 3 0.0035 0.0309 0.046
Echinococcus granulosus proteasome subunit beta type 6 0.0035 0.0309 0.0127
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0035 0.0309 0.0127
Brugia malayi gamma-secretase subunit aph-1 0.0256 0.3661 0.5441
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0256 0.3661 0.5441
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0459 0.6729 0.6667
Trypanosoma brucei Aph-1 protein, putative 0.01 0.1296 0.1537
Mycobacterium ulcerans proteasome PrcB 0.0459 0.6729 1
Brugia malayi proteasome subunit alpha type 2 0.0035 0.0309 0.046
Schistosoma mansoni gamma-secretase subunit aph-1 0.0256 0.3661 0.3542
Brugia malayi intermediate filament protein 0.0026 0.0185 0.0275
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0035 0.0309 0.0127
Echinococcus multilocularis microtubule associated protein 2 0.0676 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0459 0.6729 1
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0035 0.0309 0.0127
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0035 0.0309 0.0127
Echinococcus granulosus proteasome subunit alpha type 6 0.0035 0.0309 0.0127
Echinococcus multilocularis proteasome subunit alpha type 6 0.0035 0.0309 0.0127
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0459 0.6729 1
Brugia malayi Proteasome A-type and B-type family protein 0.0035 0.0309 0.046
Brugia malayi Proteasome A-type and B-type family protein 0.0035 0.0309 0.046
Brugia malayi proteasome subunit alpha type 1 0.0035 0.0309 0.046
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0185 0.0275
Loa Loa (eye worm) proteasome subunit beta type 2 0.0035 0.0309 0.046
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0035 0.0309 0.0127
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0035 0.0309 0.046
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0035 0.0309 0.0127
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0035 0.0309 0.0127
Schistosoma mansoni proteasome subunit alpha 2 (T01 family) 0.0035 0.0309 0.0127
Schistosoma mansoni microtubule-associated protein tau 0.0676 1 1
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0035 0.0309 0.046
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0035 0.0309 0.046
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0035 0.0309 0.0127
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0459 0.6729 1
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0035 0.0309 0.0127
Loa Loa (eye worm) proteasome subunit beta type 1 0.0035 0.0309 0.046
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0035 0.0309 0.046
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0185 0.0275
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0459 0.6729 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0035 0.0309 0.0127
Brugia malayi Proteasome A-type and B-type family protein 0.0035 0.0309 0.046
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0035 0.0309 0.0127
Brugia malayi 20S proteasome alpha5 subunit 0.0035 0.0309 0.046
Loa Loa (eye worm) PAS-3 protein 0.0035 0.0309 0.046
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0459 0.6729 1
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0035 0.0309 0.0127
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0035 0.0309 0.0127
Brugia malayi Proteasome subunit alpha type 1 0.0035 0.0309 0.046
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0035 0.0309 0.0127
Brugia malayi proteasome subunit alpha type 4 0.0035 0.0309 0.046
Echinococcus granulosus proteasome subunit beta t family 0.0035 0.0309 0.0127
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0035 0.0309 0.0127
Echinococcus multilocularis proteasome subunit beta type 7 0.0035 0.0309 0.0127
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0035 0.0309 0.0127
Brugia malayi proteasome subunit beta type 2 0.0035 0.0309 0.046
Schistosoma mansoni proteasome subunit beta 4 (T01 family) 0.0035 0.0309 0.0127
Schistosoma mansoni proteasome subunit alpha 4 (T01 family) 0.0035 0.0309 0.0127
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0035 0.0309 0.0127
Trypanosoma cruzi Aph-1 protein, putative 0.01 0.1296 0.1537
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0035 0.0309 0.0127
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0035 0.0309 0.0127
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0035 0.0309 0.0127
Echinococcus granulosus proteasome subunit beta type 7 0.0035 0.0309 0.0127
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0035 0.0309 0.046
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0035 0.0309 0.0127
Echinococcus multilocularis proteasome (prosome, macropain) 0.0459 0.6729 0.6667
Plasmodium vivax proteasome subunit beta type-5, putative 0.0459 0.6729 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 50 ug ml-1 The concentration causing a 50% reduction in cell viability in the absence of influenza infection on MDCK cells in cell protection assay. ChEMBL. 12419365
EC50 (functional) NA 0 ug ml-1 Anti-influenza activity on A/WSN/33 (H1N1 subtype) strain of influenza virus infected on MDCK cells in cell protection assay. ChEMBL. 12419365
IC50 (functional) = 3.5 ug ml-1 Anti-influenza activity on A/WSN/33 (H1N1 subtype) strain of influenza virus infected on MDCK cells in cell protection assay. ChEMBL. 12419365

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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