Detailed information for compound 508918

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.862 | Formula: C20H22ClN3
  • H donors: 0 H acceptors: 2 LogP: 5.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCc1ccc(cc1)c1nnc(n1C)c1ccccc1Cl
  • InChi: 1S/C20H22ClN3/c1-3-4-5-8-15-11-13-16(14-12-15)19-22-23-20(24(19)2)17-9-6-7-10-18(17)21/h6-7,9-14H,3-5,8H2,1-2H3
  • InChiKey: SFHLSDXXFQLUTR-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
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
Schistosoma mansoni cytochrome c 0.0032 0 0.5
Leishmania major telomerase reverse transcriptase, putative 0.046 0.2591 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.046 0.2591 1
Plasmodium falciparum telomerase reverse transcriptase 0.046 0.2591 1
Mycobacterium ulcerans short chain dehydrogenase 0.0676 0.3898 0.5
Echinococcus granulosus cytochrome c 0.0032 0 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.046 0.2591 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.046 0.2591 1
Giardia lamblia Telomerase catalytic subunit 0.046 0.2591 0.5
Echinococcus multilocularis cytochrome c 0.0032 0 0.5
Brugia malayi Telomerase reverse transcriptase 0.1224 0.7216 1
Wolbachia endosymbiont of Brugia malayi cytochrome c2 0.0032 0 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.046 0.2591 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0676 0.3898 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.046 0.2591 1
Loa Loa (eye worm) cytochrome c type-1 0.0032 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.7 nM Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells ChEMBL. 18434143
IC50 (binding) = 7.7 nM Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells ChEMBL. 18434143
IC50 (binding) = 10 nM Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells ChEMBL. 18434143
IC50 (binding) = 10 nM Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells ChEMBL. 18434143
Inhibition (functional) = 3 % Inhibition of mouse 11beta-HSD2 mediated [3H]cortisone to [3H]cortisol conversion at 10 mg/kg, po after 16 hrs ChEMBL. 18434143
Inhibition (functional) = 3 % Inhibition of mouse 11beta-HSD2 mediated [3H]cortisone to [3H]cortisol conversion at 10 mg/kg, po after 16 hrs ChEMBL. 18434143
Inhibition (functional) = 38 % Inhibition of mouse 11beta-HSD2 mediated [3H]cortisone to [3H]cortisol conversion at 10 mg/kg, po after 4 hrs ChEMBL. 18434143
Inhibition (functional) = 38 % Inhibition of mouse 11beta-HSD2 mediated [3H]cortisone to [3H]cortisol conversion at 10 mg/kg, po after 4 hrs ChEMBL. 18434143

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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