Detailed information for compound 1126345

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.572 | Formula: C24H30N2O3S
  • H donors: 0 H acceptors: 2 LogP: 4.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)S(=O)(=O)N1[C@@H]2CC[C@H]1C/C(=N\OCc1ccccc1)/C2)(C)C
  • InChi: 1S/C24H30N2O3S/c1-24(2,3)19-9-13-23(14-10-19)30(27,28)26-21-11-12-22(26)16-20(15-21)25-29-17-18-7-5-4-6-8-18/h4-10,13-14,21-22H,11-12,15-17H2,1-3H3/b25-20-/t21-,22+/m1/s1
  • InChiKey: NNQZXUXKOLWKBN-LINBVKNMSA-N  

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
Mus musculus 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 tuberculosis Probable oxidoreductase Get druggable targets OG5_132866 All targets in OG5_132866
Mycobacterium ulcerans short chain dehydrogenase 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
Trypanosoma cruzi glycerol uptake protein, putative 0.0096 0.0544 0.5
Leishmania major glycerol uptake protein, putative 0.0096 0.0544 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0568 0.8244 1
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0568 0.8244 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0096 0.0544 0.5
Loa Loa (eye worm) hypothetical protein 0.0473 0.6689 0.798
Leishmania major hypothetical protein, conserved 0.0096 0.0544 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0096 0.0544 0.0659
Entamoeba histolytica vacuolar protein sorting 26 0.0096 0.0544 0.5
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0096 0.0544 0.0659
Trypanosoma cruzi glycerol uptake protein, putative 0.0096 0.0544 0.5
Leishmania major glycerol uptake protein, putative 0.0096 0.0544 1
Brugia malayi diacylglycerol acyltransferase 0.0568 0.8244 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0096 0.0544 0.0659
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0096 0.0544 0.0659
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0096 0.0544 0.0659
Trypanosoma cruzi GUP1, putative 0.0096 0.0544 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0096 0.0544 0.0659
Entamoeba histolytica hypothetical protein, conserved 0.0096 0.0544 0.5
Echinococcus granulosus sterol O acyltransferase 1 0.0096 0.0544 0.0659
Entamoeba histolytica hypothetical protein 0.0096 0.0544 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0096 0.0544 0.0659
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0096 0.0544 0.0659
Toxoplasma gondii hypothetical protein 0.0096 0.0544 0.0659
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.0544 0.5
Leishmania major glycerol uptake protein, putative 0.0096 0.0544 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0096 0.0544 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0096 0.0544 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.0544 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0096 0.0544 0.5
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0096 0.0544 0.0659
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0096 0.0544 0.0659
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0096 0.0544 0.0659
Trichomonas vaginalis porcupine, putative 0.0096 0.0544 0.5
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0096 0.0544 0.0659
Leishmania major glycerol uptake protein, putative 0.0096 0.0544 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0096 0.0544 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0568 0.8244 0.5
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0096 0.0544 0.0659
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0096 0.0544 0.0659
Onchocerca volvulus 0.0096 0.0544 0.5
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0096 0.0544 0.0659
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0096 0.0544 0.0659
Trypanosoma cruzi GUP1, putative 0.0096 0.0544 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0568 0.8244 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0096 0.0544 0.0659
Echinococcus granulosus o acyltransferase membrane bound domain 0.0096 0.0544 0.0659
Echinococcus granulosus o acyltransferase membrane bound domain 0.0096 0.0544 0.0659
Leishmania major glycerol uptake protein, putative 0.0096 0.0544 1
Trichomonas vaginalis transmembrane protein nessy, putative 0.0096 0.0544 0.5
Schistosoma mansoni zinc finger protein 0.0096 0.0544 0.0659
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0568 0.8244 0.5
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0568 0.8244 1
Treponema pallidum alginate O-acetylation protein (algI) 0.0096 0.0544 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.0544 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0568 0.8244 1
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0568 0.8244 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0096 0.0544 0.0659
Schistosoma mansoni hypothetical protein 0.0096 0.0544 0.0659
Echinococcus granulosus o acyltransferase membrane bound domain 0.0096 0.0544 0.0659
Trypanosoma brucei glycerol uptake protein, putative 0.0096 0.0544 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0676 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 159 nM Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay ChEMBL. 20149650
IC50 (binding) = 989 nM Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay ChEMBL. 20149650

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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