Detailed information for compound 1826068

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.486 | Formula: C19H26N2O3S
  • H donors: 2 H acceptors: 3 LogP: 3.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc(c(s1)C(=O)NC1C2CC3CC1CC(C2)(C3)O)OC1CCC1
  • InChi: 1S/C19H26N2O3S/c1-10-20-18(24-14-3-2-4-14)16(25-10)17(22)21-15-12-5-11-6-13(15)9-19(23,7-11)8-12/h11-15,23H,2-9H2,1H3,(H,21,22)
  • InChiKey: ANGVJJZRHLEHBP-UHFFFAOYSA-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
Mus musculus hydroxysteroid 11-beta dehydrogenase 1 Starlite/ChEMBL References
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 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid 11-beta dehydrogenase 1 292 aa 246 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi DNA polymerase alpha catalytic subunit 0.0134 0.0999 0.1738
Mycobacterium ulcerans short chain dehydrogenase 0.0681 0.7041 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.0342 0.0595
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0405 0.3998 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0331 0.3178 0.7949
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0134 0.0999 0.2499
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0134 0.0999 0.0646
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0134 0.0999 0.2499
Loa Loa (eye worm) hypothetical protein 0.0059 0.0179 0.0312
Brugia malayi DNA polymerase family B containing protein 0.0134 0.0999 0.1738
Trypanosoma cruzi DNA polymerase zeta catalytic subunit, putative 0.0059 0.0179 0.0448
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0405 0.3998 0.6956
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0134 0.0999 0.2499
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0134 0.0999 0.2499
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0134 0.0999 0.1738
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0405 0.3998 1
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0059 0.0179 0.0312
Leishmania major DNA polymerase zeta catalytic subunit, putative 0.0059 0.0179 0.0448
Toxoplasma gondii DNA polymerase 0.0405 0.3998 1
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0134 0.0999 0.2499
Loa Loa (eye worm) hypothetical protein 0.0074 0.0342 0.0595
Giardia lamblia DNA polymerase alpha subunit A 0.0059 0.0179 0.0448
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0074 0.0342 0.0856
Brugia malayi hypothetical protein 0.0563 0.5748 1
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0405 0.3998 1
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0074 0.0342 0.0426
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0134 0.0999 0.2499
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0134 0.0999 0.0646
Loa Loa (eye worm) hypothetical protein 0.0059 0.0179 0.0312
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0134 0.0999 0.2499
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0405 0.3998 1
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0134 0.0999 0.2499
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0115 0.0792 0.1378
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0134 0.0999 0.0999
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0134 0.0999 0.0999
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0074 0.0342 0.0595
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0179 0.0448
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0134 0.0999 0.2499
Trichomonas vaginalis DNA polymerase II, putative 0.0134 0.0999 0.2499
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0134 0.0999 0.2499
Echinococcus granulosus survival motor neuron protein 1 0.0563 0.5748 1
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0134 0.0999 0.2499
Echinococcus multilocularis survival motor neuron protein 1 0.0563 0.5748 0.5748
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0134 0.0999 0.1738
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0134 0.0999 0.2499
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0059 0.0179 0.0448
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0405 0.3998 1
Brugia malayi DNA polymerase delta catalytic subunit 0.0405 0.3998 0.6956
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0134 0.0999 0.2499
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0134 0.0999 0.0999
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0405 0.3998 1
Loa Loa (eye worm) hypothetical protein 0.0563 0.5748 1
Entamoeba histolytica DNA polymerase zeta catalytic subunit, putative 0.0059 0.0179 0.0448
Mycobacterium tuberculosis Probable oxidoreductase 0.0681 0.7041 0.5
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0405 0.3998 0.3998
Schistosoma mansoni hypothetical protein 0.0115 0.0792 0.1981
Loa Loa (eye worm) hypothetical protein 0.0134 0.0999 0.1738
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0134 0.0999 0.1738
Schistosoma mansoni survival motor neuron protein 0.0115 0.0792 0.1981
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0405 0.3998 0.6956
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0134 0.0999 0.2499
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0134 0.0999 0.1738
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0405 0.3998 1
Toxoplasma gondii DNA polymerase family B protein 0.0134 0.0999 0.2147
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0405 0.3998 1
Onchocerca volvulus DNA polymerase homolog 0.0134 0.0999 0.0646
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0405 0.3998 1
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0134 0.0999 0.2499
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0405 0.3998 1
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0134 0.0999 0.2147

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 nM Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay ChEMBL. 24422550
IC50 (binding) = 125 nM Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay ChEMBL. 24422550

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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