Detailed information for compound 1722176

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.581 | Formula: C22H33N3O3S
  • H donors: 3 H acceptors: 4 LogP: 4.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCSc1nc(ccc1C(=O)NC1CCCCC1)N[C@@H]1CC[C@H](CC1)C(=O)O
  • InChi: 1S/C22H33N3O3S/c1-2-14-29-21-18(20(26)24-16-6-4-3-5-7-16)12-13-19(25-21)23-17-10-8-15(9-11-17)22(27)28/h12-13,15-17H,2-11,14H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t15-,17-
  • InChiKey: LSNUPHZZOYTURX-JCNLHEQBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (11-beta) dehydrogenase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans short chain dehydrogenase Get druggable targets OG5_132866 All targets in OG5_132866
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_132866 All targets in OG5_132866
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid (11-beta) dehydrogenase 1 292 aa 250 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.032 0.9366 1
Echinococcus multilocularis survival motor neuron protein 1 0.0252 0.6991 0.7232
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.032 0.9366 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.032 0.9366 1
Loa Loa (eye worm) hypothetical protein 0.0252 0.6991 0.7232
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.032 0.9366 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.032 0.9366 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.032 0.9366 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.032 0.9366 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.032 0.9366 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.032 0.9366 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0074 0.0786 0.0839
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.032 0.9366 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.032 0.9366 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0074 0.0786 0.0839
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.032 0.9366 0.5
Brugia malayi hypothetical protein 0.0252 0.6991 0.7464
Brugia malayi ubiquitin conjugating enzyme protein 13 0.032 0.9366 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.032 0.9366 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.032 0.9366 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.032 0.9366 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0252 0.6991 0.7232
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.032 0.9366 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.12 uM Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay ChEMBL. 22691057

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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