Detailed information for compound 2094509

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.26 | Formula: C17H20Cl2N2O
  • H donors: 2 H acceptors: 1 LogP: 4.16 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(Cl)c(c(c1)Cl)N)NC1C2CC3CC1CC(C2)C3
  • InChi: 1S/C17H20Cl2N2O/c18-13-6-12(7-14(19)15(13)20)17(22)21-16-10-2-8-1-9(4-10)5-11(16)3-8/h6-11,16H,1-5,20H2,(H,21,22)
  • InChiKey: ZPQULEGVXQBGON-UHFFFAOYSA-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 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
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0077 0.0077
Echinococcus granulosus Excitatory amino acid transporter 0.1795 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0796 0.4369 0.4369
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0796 0.4369 0.4369
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1795 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0077 0.0077
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Treponema pallidum glutamate transporter 0.0796 0.4369 1
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.0298 0.0298
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0162 0.0162
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.1795 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0738 0.4047 0.4047
Onchocerca volvulus Excitatory amino acid transporter homolog 0.1795 1 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0253 0.0674
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.0488 0.0488
Schistosoma mansoni hypothetical protein 0.0034 0.0077 0.0077
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0253 0.0253
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0162 0.0162
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0253 0.0674
Schistosoma mansoni hypothetical protein 0.0073 0.0298 0.0298
Echinococcus multilocularis Excitatory amino acid transporter 0.1795 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0685 0.3748 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.1795 1 1
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0077 0.0077
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0077 0.0077
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0253 0.0253
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0162 0.0162
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Echinococcus granulosus microtubule associated protein 2 0.0738 0.4047 0.4047
Echinococcus multilocularis neutral amino acid transporter A 0.1795 1 1
Echinococcus granulosus excitatory amino acid transporter 3 0.1795 1 1
Treponema pallidum glutamate/aspartate transporter 0.0796 0.4369 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0253 0.0674
Echinococcus multilocularis neutral amino acid transporter A 0.1795 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.0077 0.0077
Echinococcus granulosus neutral amino acid transporter 0.1795 1 1
Echinococcus granulosus excitatory amino acid transporter 2 0.1795 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0253 0.0253
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0162 0.0162
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.0253 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0796 0.4369 0.4369
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0077 0.0077
Echinococcus granulosus neutral amino acid transporter A 0.1795 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.1795 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0077 0.0077
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.1795 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0738 0.4047 0.4047
Echinococcus multilocularis excitatory amino acid transporter 2 0.1795 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.1795 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0253 1
Chlamydia trachomatis glutamate symporter 0.1795 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0685 0.3748 0.3748
Schistosoma mansoni hypothetical protein 0.0181 0.0908 0.0908
Loa Loa (eye worm) hypothetical protein 0.0107 0.0488 0.0488
Schistosoma mansoni hypothetical protein 0.0034 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0181 0.0908 0.0908
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0162 0.0162
Echinococcus multilocularis Excitatory amino acid transporter 0.1795 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.0488 0.0488
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0253 0.0253
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.1795 1 1
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.1795 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0162 0.0162
Echinococcus multilocularis excitatory amino acid transporter 2 0.1795 1 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.1795 1 1
Echinococcus granulosus neutral amino acid transporter A 0.1795 1 1
Echinococcus granulosus GPCR family 2 0.0034 0.0077 0.0077
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0298 0.0298
Echinococcus granulosus excitatory amino acid transporter 2 0.1795 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0162 0.0162
Echinococcus granulosus geminin 0.0181 0.0908 0.0908
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0162 0.0162
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0796 0.4369 0.4369
Schistosoma mansoni hypothetical protein 0.0034 0.0077 0.0077
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.0488 0.0488
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0162 0.0162
Echinococcus multilocularis geminin 0.0181 0.0908 0.0908
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0077 0.0077
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0253 0.0253
Loa Loa (eye worm) hypothetical protein 0.0034 0.0077 0.0077
Loa Loa (eye worm) excitatory amino acid transporter 0.1795 1 1
Echinococcus multilocularis GPCR, family 2 0.0034 0.0077 0.0077

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 74 nM Inhibition of 11beta-HSD1 in human mixed sex human liver microsomes assessed as reduction in conversion of [3H]-cortisone to [3H]-cortisol pre-incubated for 15 mins before [3H]-cortisone addition in presence of NADPH by scintillation proximity assay ChEMBL. 26306982
Inhibition (binding) = 86 % Inhibition of 11beta-HSD1 in human mixed sex human liver microsomes assessed as reduction in conversion of [3H]-cortisone to [3H]-cortisol at 10 uM pre-incubated for 15 mins before [3H]-cortisone addition in presence of NADPH by scintillation proximity assay ChEMBL. 26306982

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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