Detailed information for compound 920530

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.845 | Formula: C20H20ClN3O2
  • H donors: 0 H acceptors: 2 LogP: 4.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1(CC1)c1nnc2n1cccc2OC1CCOCC1
  • InChi: 1S/C20H20ClN3O2/c21-15-5-3-14(4-6-15)20(9-10-20)19-23-22-18-17(2-1-11-24(18)19)26-16-7-12-25-13-8-16/h1-6,11,16H,7-10,12-13H2
  • InChiKey: ZTWRRZZEACRUHL-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
Homo sapiens nuclear receptor subfamily 1, group I, member 2 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 %
Brugia malayi ecdysteroid receptor nuclear receptor subfamily 1, group I, member 2 434 aa 427 aa 25.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.004 0.0375 0.0375
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Onchocerca volvulus 0.004 0.0375 1
Brugia malayi Peptidase family M1 containing protein 0.004 0.0375 0.0831
Trypanosoma brucei Aminopeptidase M1, putative 0.004 0.0375 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.004 0.0375 0.5
Toxoplasma gondii aminopeptidase n, putative 0.004 0.0375 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0751 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.004 0.0375 0.5
Trypanosoma brucei aminopeptidase, putative 0.004 0.0375 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.004 0.0375 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.004 0.0375 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.004 0.0375 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.004 0.0375 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.004 0.0375 0.0375
Brugia malayi Peptidase family M1 containing protein 0.004 0.0375 0.0831
Brugia malayi hypothetical protein 0.0345 0.4508 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.004 0.0375 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.004 0.0375 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0375 0.0375
Toxoplasma gondii aminopeptidase N protein 0.004 0.0375 0.5
Echinococcus granulosus aminopeptidase N 0.004 0.0375 0.0375
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0751 1 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.004 0.0375 0.0375
Brugia malayi Peptidase family M1 containing protein 0.004 0.0375 0.0831
Echinococcus granulosus puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Entamoeba histolytica aminopeptidase, putative 0.004 0.0375 0.5
Schistosoma mansoni aminopeptidase A (M01 family) 0.004 0.0375 0.0375
Loa Loa (eye worm) aminopeptidase N 0.004 0.0375 0.0375
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Trypanosoma cruzi aminopeptidase, putative 0.004 0.0375 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.004 0.0375 0.0375
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.004 0.0375 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.004 0.0375 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.004 0.0375 0.5
Brugia malayi hypothetical protein 0.004 0.0375 0.0831
Brugia malayi hypothetical protein 0.004 0.0375 0.0831
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.004 0.0375 0.5
Brugia malayi TATA binding protein associated factor 0.004 0.0375 0.0831
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.004 0.0375 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Trypanosoma cruzi aminopeptidase, putative 0.004 0.0375 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.004 0.0375 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.004 0.0375 0.0375
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.004 0.0375 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Toxoplasma gondii aminopeptidase N, putative 0.004 0.0375 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0338 0.4413 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.004 0.0375 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.004 0.0375 0.5
Loa Loa (eye worm) TATA binding protein associated factor 0.004 0.0375 0.0375
Echinococcus granulosus puromycin sensitive aminopeptidase 0.004 0.0375 0.0375
Loa Loa (eye worm) hypothetical protein 0.004 0.0375 0.0375
Mycobacterium tuberculosis Probable oxidoreductase 0.0338 0.4413 0.5
Onchocerca volvulus 0.004 0.0375 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.004 0.0375 0.5
Echinococcus multilocularis aminopeptidase N 0.004 0.0375 0.0375
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.004 0.0375 0.5
Onchocerca volvulus 0.004 0.0375 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0751 1 1
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.004 0.0375 0.0375

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) = 10 uM Activation of PXR (unknown origin) ChEMBL. 25050169
Emax (ADMET) = 52 % Activation of PXR (unknown origin) ChEMBL. 25050169
IC50 (binding) = 65 nM Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay ChEMBL. 25050169
Inhibition (binding) Inhibition of mouse recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay ChEMBL. 25050169
Inhibition (binding) Inhibition of rat recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay ChEMBL. 25050169

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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