Detailed information for compound 511433

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.809 | Formula: C18H19ClN2O
  • H donors: 0 H acceptors: 2 LogP: 4.22 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)C(=O)c1cccc(n1)c1ccccc1Cl
  • InChi: 1S/C18H19ClN2O/c1-13-9-11-21(12-10-13)18(22)17-8-4-7-16(20-17)14-5-2-3-6-15(14)19/h2-8,13H,9-12H2,1H3
  • InChiKey: QVYHGHABFSLALV-UHFFFAOYSA-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

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax enoyl-acyl carrier protein reductase 0.3854 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0338 0.0812 0.0214
Trichomonas vaginalis hypothetical protein 0.3854 1 0.5
Echinococcus multilocularis nuclear factor of activated T cells 5 0.014 0.0295 0.4838
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0266 0.0623 0.0013
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.3854 1 1
Leishmania major oxidoreductase-like protein 0.0266 0.0623 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.3854 1 1
Schistosoma mansoni dihydropteridine reductase 0.0261 0.061 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0261 0.061 1
Mycobacterium ulcerans short chain dehydrogenase 0.0266 0.0623 0.0013
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0261 0.061 1
Loa Loa (eye worm) oxidoreductase 0.0261 0.061 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0261 0.061 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0266 0.0623 0.0013
Onchocerca volvulus 0.0266 0.0623 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.3854 1 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0261 0.061 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0261 0.061 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.061 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0261 0.061 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0266 0.0623 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0266 0.0623 0.0013
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.3854 1 1
Echinococcus multilocularis Ankyrin 0.0028 0.0001 0.001
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0266 0.0623 0.0013
Echinococcus granulosus nuclear factor of activated T cells 5 0.014 0.0295 0.4838
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0261 0.061 1
Trypanosoma brucei oxidoreductase-like protein 0.0266 0.0623 1
Echinococcus granulosus Ankyrin 0.0028 0.0001 0.001
Mycobacterium tuberculosis Probable oxidoreductase 0.0338 0.0812 0.0214
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.3854 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.3854 1 1
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0266 0.0623 0.0013
Leishmania major pteridine reductase 1 0.0266 0.0623 1
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0028 0.0001 0.001
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0261 0.061 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17 nM Inhibition of human 11beta HSD in HEK293 cells by SPA method ChEMBL. 18485702
IC50 (binding) = 17 nM Inhibition of human 11-betaHSD1 by biochemical assay ChEMBL. 25266782

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

2 literature references were collected for this gene.

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