Detailed information for compound 414710

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.286 | Formula: C18H22Cl2N2O
  • H donors: 1 H acceptors: 1 LogP: 4.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C12CC3CC(C2)CC(C1)C3)C(=O)c1cc(Cl)c(c(c1)Cl)N
  • InChi: 1S/C18H22Cl2N2O/c1-22(17(23)13-5-14(19)16(21)15(20)6-13)18-7-10-2-11(8-18)4-12(3-10)9-18/h5-6,10-12H,2-4,7-9,21H2,1H3
  • InChiKey: YKQHBKKDQMAMNG-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
Rattus norvegicus 11-beta-hydroxysteroid dehydrogenase 2 Starlite/ChEMBL References
Homo sapiens hydroxysteroid (11-beta) dehydrogenase 2 Starlite/ChEMBL References
Rattus norvegicus 11-beta-hydroxysteroid 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
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 235 aa 24.7 %
Trypanosoma brucei short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 22.8 %
Trypanosoma congolense short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 264 aa 25.8 %
Echinococcus granulosus epidermal retinal dehydrogenase 2 11-beta-hydroxysteroid dehydrogenase 1   288 aa 268 aa 22.8 %
Echinococcus multilocularis epidermal retinal dehydrogenase 2 11-beta-hydroxysteroid dehydrogenase 1   288 aa 302 aa 24.5 %
Brugia malayi Dehydrogenases, short chain protein 30 11-beta-hydroxysteroid dehydrogenase 1   288 aa 272 aa 30.5 %
Trypanosoma congolense short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 257 aa 27.2 %
Loa Loa (eye worm) oxidoreductase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 235 aa 26.0 %
Dictyostelium discoideum short-chain dehydrogenase/reductase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 253 aa 25.7 %
Plasmodium knowlesi putative oxidoreductase, short-chain dehydrogenase family, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 250 aa 24.0 %
Echinococcus granulosus 3 ketodihydrosphingosine reductase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 248 aa 25.0 %
Trypanosoma cruzi short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 241 aa 29.5 %
Echinococcus multilocularis 3 ketodihydrosphingosine reductase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 248 aa 25.4 %
Leishmania mexicana hypothetical protein, conserved 11-beta-hydroxysteroid dehydrogenase 1   288 aa 286 aa 23.1 %
Dictyostelium discoideum glucose/ribitol dehydrogenase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 256 aa 22.7 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid (11-beta) dehydrogenase 1 292 aa 250 aa 24.8 %
Schistosoma japonicum ko:K00120 similar to Dehydrogenase/reductase (SDR family) member 1 [EC:1.1.-.-], putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 233 aa 24.9 %
Neospora caninum short-chain dehydrogenase/reductase family protein, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 23.7 %
Dictyostelium discoideum short-chain dehydrogenase/reductase family protein 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 34.0 %
Schistosoma mansoni oxidoreductase short chain dehydrogenase/reductase family 11-beta-hydroxysteroid dehydrogenase 1   288 aa 248 aa 24.2 %
Schistosoma mansoni steroid dehydrogenase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 241 aa 27.4 %
Mycobacterium tuberculosis Possible multi-functional enzyme with acyl-CoA-reductase activity AcrA1 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 28.4 %
Schistosoma japonicum ko:K00072 sepiapterin reductase [EC1.1.1.153], putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 239 aa 22.2 %
Trypanosoma congolense short chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 238 aa 26.9 %
Trypanosoma brucei gambiense short-chain dehydrogenase, putative 11-beta-hydroxysteroid dehydrogenase 1   288 aa 232 aa 22.8 %
Loa Loa (eye worm) dehydrogenase 11-beta-hydroxysteroid dehydrogenase 1   288 aa 241 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.1795 1 1
Echinococcus granulosus microtubule associated protein 2 0.0738 0.4047 0.4047
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0162 0.0162
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0253 0.0674
Treponema pallidum glutamate/aspartate transporter 0.0796 0.4369 1
Echinococcus granulosus excitatory amino acid transporter 3 0.1795 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.0077 0.0077
Echinococcus multilocularis neutral amino acid transporter A 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
Echinococcus granulosus neutral 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
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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0077 0.0077
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.0298 0.0298
Treponema pallidum glutamate transporter 0.0796 0.4369 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1795 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0077 0.0077
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.0488 0.0488
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0253 0.0674
Onchocerca volvulus Excitatory amino acid transporter homolog 0.1795 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0162 0.0162
Schistosoma mansoni microtubule-associated protein tau 0.0738 0.4047 0.4047
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.1795 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0077 0.0077
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0077 0.0077
Echinococcus multilocularis excitatory amino acid transporter 3 0.1795 1 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0253 0.0253
Schistosoma mansoni hypothetical protein 0.0073 0.0298 0.0298
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0253 0.0674
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0162 0.0162
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0253 0.0253
Mycobacterium ulcerans short chain dehydrogenase 0.0685 0.3748 1
Echinococcus multilocularis Excitatory amino acid transporter 0.1795 1 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.1795 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0162 0.0162
Echinococcus granulosus sodium:dicarboxylate symporter 0.1795 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0253 0.0253
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
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
Echinococcus granulosus neutral amino acid transporter A 0.1795 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0298 0.0298
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Echinococcus granulosus GPCR family 2 0.0034 0.0077 0.0077
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0162 0.0162
Echinococcus granulosus excitatory amino acid transporter 2 0.1795 1 1
Echinococcus granulosus geminin 0.0181 0.0908 0.0908
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0253 0.0253
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0034 0.0077 0.0077
Loa Loa (eye worm) excitatory amino acid transporter 0.1795 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0077 0.0077
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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.0488 0.0488
Schistosoma mansoni hypothetical protein 0.0034 0.0077 0.0077
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0077 0.0077
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0077 0.0077
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.1795 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.1795 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0796 0.4369 0.4369
Echinococcus granulosus neutral amino acid transporter A 0.1795 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0077 0.0077
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.0253 1
Chlamydia trachomatis glutamate symporter 0.1795 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0738 0.4047 0.4047
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0253 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.1795 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.1795 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0488 0.0488
Mycobacterium tuberculosis Probable oxidoreductase 0.0685 0.3748 0.3748
Schistosoma mansoni hypothetical protein 0.0181 0.0908 0.0908
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 hypothetical protein 0.0034 0.0077 0.0077
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0162 0.0162
Schistosoma mansoni hypothetical protein 0.0181 0.0908 0.0908

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 100 nM Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay ChEMBL. 17000111
IC50 (binding) = 100 nM Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay ChEMBL. 17000111
IC50 (binding) > 10 uM Inhibition of human 11beta-HSD2 by SPA ChEMBL. 17000111
IC50 (binding) > 10 uM Inhibition of rat 11beta-HSD2 ChEMBL. 17000111
IC50 (binding) > 10 uM Inhibition of human 11beta-HSD2 by SPA ChEMBL. 17000111
IC50 (binding) > 10 uM Inhibition of rat 11beta-HSD2 ChEMBL. 17000111
Ki (binding) = 6 nM Inhibition of rat 11beta-HSD1 ChEMBL. 17000111
Ki (binding) = 6 nM Inhibition of rat 11beta-HSD1 ChEMBL. 17000111
Ki (binding) = 10 nM Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA ChEMBL. 17000111
Ki (binding) = 10 nM Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA ChEMBL. 17000111

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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