Detailed information for compound 1764358

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.432 | Formula: C20H17N3O3S
  • H donors: 2 H acceptors: 5 LogP: 2.6 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Nc1cccc(n1)[C@H](O)C
  • InChi: 1S/C20H17N3O3S/c1-14(24)19-3-2-4-20(22-19)23-27(25,26)18-11-9-17(10-12-18)16-7-5-15(13-21)6-8-16/h2-12,14,24H,1H3,(H,22,23)/t14-/m1/s1
  • InChiKey: XLTLFFJHEWSEJG-CQSZACIVSA-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
Echinococcus multilocularis neuroglian 0.0065 0.0094 0.0012
Loa Loa (eye worm) histone deacetylase 11 0.0082 0.019 0.019
Schistosoma mansoni nephrin 0.0065 0.0094 0.0012
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0789 0.4114 0.4
Echinococcus granulosus twitchin 0.0065 0.0094 0.0012
Echinococcus granulosus histone deacetylase 3 0.0289 0.1336 0.1264
Loa Loa (eye worm) hypothetical protein 0.0065 0.0094 0.0094
Trypanosoma cruzi histone deacetylase 1, putative 0.0289 0.1336 0.1168
Giardia lamblia Hypothetical protein 0.1091 0.5792 1
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.1336 0.5
Brugia malayi histone deacetylase 11 0.0082 0.019 0.1423
Echinococcus granulosus histone deacetylase 1 0.0289 0.1336 0.1264
Plasmodium vivax histone deacetylase 1, putative 0.0289 0.1336 1
Echinococcus granulosus histone deacetylase 0.0082 0.019 0.0109
Onchocerca volvulus Histone deacetylase 10 homolog 0.0082 0.019 0.0109
Echinococcus granulosus roundabout 2 0.0065 0.0094 0.0012
Toxoplasma gondii histone deacetylase HDAC3 0.0289 0.1336 1
Loa Loa (eye worm) histone deacetylase 3 0.0289 0.1336 0.1336
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1849 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0338 0.1609 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0789 0.4114 0.4
Trypanosoma cruzi histone deacetylase 1, putative 0.0289 0.1336 0.1168
Brugia malayi Histone deacetylase 1 0.0289 0.1336 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0082 0.019 0.0109
Brugia malayi Histone deacetylase family protein 0.0082 0.019 0.1423
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1849 1 1
Schistosoma mansoni histone deacetylase hda2 0.0082 0.019 0.0109
Schistosoma mansoni histone deacetylase 0.0289 0.1336 0.1264
Loa Loa (eye worm) hypothetical protein 0.0102 0.0297 0.0297
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0289 0.1336 0.5
Echinococcus multilocularis histone deacetylase 7 0.0082 0.019 0.0109
Schistosoma mansoni 6-phosphofructokinase 0.1849 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.019 0.019
Giardia lamblia Hypothetical protein 0.1091 0.5792 1
Echinococcus multilocularis histone deacetylase 8 0.0082 0.019 0.0109
Onchocerca volvulus 0.1849 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0289 0.1336 0.5
Echinococcus granulosus histone deacetylase 6 0.0082 0.019 0.0109
Leishmania major histone deacetylase, putative 0.0289 0.1336 0.1168
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1818 0.9827 0.9823
Loa Loa (eye worm) histone deacetylase 7A 0.0082 0.019 0.019
Echinococcus multilocularis roundabout 2 0.0065 0.0094 0.0012
Plasmodium falciparum histone deacetylase 1 0.0289 0.1336 1
Leishmania major histone deacetylase, putative 0.0289 0.1336 0.1168
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.1336 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0289 0.1336 0.5
Echinococcus multilocularis histone deacetylase 6 0.0082 0.019 0.0109
Toxoplasma gondii histone deacetylase HDAC2 0.0289 0.1336 1
Loa Loa (eye worm) hypothetical protein 0.0289 0.1336 0.1336
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.1336 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.1336 0.5
Echinococcus granulosus histone deacetylase 8 0.0082 0.019 0.0109
Echinococcus multilocularis histone deacetylase 6 0.0082 0.019 0.0109
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1091 0.5792 1
Schistosoma mansoni histone deacetylase 0.0289 0.1336 0.1264
Echinococcus multilocularis histone deacetylase 1 0.0289 0.1336 0.1264
Schistosoma mansoni histone deacetylase 4 5 0.0082 0.019 0.0109
Echinococcus multilocularis histone deacetylase 6 0.0082 0.019 0.0109
Schistosoma mansoni histone deacetylase 4 5 0.0082 0.019 0.0109
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1849 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1849 1 1
Loa Loa (eye worm) hypothetical protein 0.106 0.5619 0.5619
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1818 0.9827 0.9823
Brugia malayi Histone deacetylase family protein 0.0082 0.019 0.1423
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1818 0.9827 0.9823
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1849 1 1
Echinococcus granulosus histone deacetylase 6 0.0082 0.019 0.0109
Loa Loa (eye worm) histone deacetylase 0.0082 0.019 0.019
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1091 0.5792 1
Schistosoma mansoni histone deacetylase hda2 0.0082 0.019 0.0109
Brugia malayi histone deacetylase 1 (HD1) 0.0289 0.1336 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0789 0.4114 0.4
Loa Loa (eye worm) hypothetical protein 0.1818 0.9827 0.9827
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1818 0.9827 0.9823
Loa Loa (eye worm) histone deacetylase 1 0.0289 0.1336 0.1336
Echinococcus granulosus histone deacetylase 6 0.0082 0.019 0.0109
Echinococcus granulosus histone deacetylase 7 0.0082 0.019 0.0109
Echinococcus multilocularis histone deacetylase 3 0.0289 0.1336 0.1264
Trypanosoma brucei histone deacetylase 1 0.0289 0.1336 0.1168
Loa Loa (eye worm) hypothetical protein 0.1849 1 1
Mycobacterium ulcerans hypothetical protein 0.1091 0.5792 1
Echinococcus multilocularis histone deacetylase 0.0082 0.019 0.0109
Onchocerca volvulus Tyrosine kinase homolog 0.0072 0.0134 0.0053
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.1336 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.1336 0.5
Echinococcus granulosus neuroglian 0.0065 0.0094 0.0012
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0789 0.4114 0.4
Brugia malayi histone deacetylase 3 (HD3) 0.0289 0.1336 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 184 nM Inhibition of 11beta-HSD1 in human HEK293 cells ChEMBL. 23489629

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.