Detailed information for compound 1721021

Basic information

Technical information
  • TDR Targets ID: 1721021
  • Name: 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-( trifluoromethyl)pyridin-2-yl]piperazine
  • MW: 421.385 | Formula: C17H16F5N3O2S
  • H donors: 0 H acceptors: 3 LogP: 2.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1CS(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F)F
  • InChi: 1S/C17H16F5N3O2S/c18-14-4-1-5-15(19)12(14)11-28(26,27)25-9-7-24(8-10-25)16-13(17(20,21)22)3-2-6-23-16/h1-6H,7-11H2
  • InChiKey: GYDBKPLWJWNBHX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridyl]piperazine
  • 1-(2,6-difluorobenzyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridyl]piperazine

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
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0609 0.205
Loa Loa (eye worm) pax transcription factor protein 2 0.0515 0.5626 1
Plasmodium falciparum ornithine aminotransferase 0.0129 0.1307 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0022 0.0116 0.0392
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0052 0.0176
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0424 0.2968
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0278 0.297 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0129 0.1307 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0906 1 1
Leishmania major hypothetical protein, conserved 0.005 0.0424 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0248 0.044
Loa Loa (eye worm) RNA binding protein 0.0066 0.0609 0.1082
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0043 0.0076
Brugia malayi MH2 domain containing protein 0.0017 0.0052 0.0093
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0424 0.2968
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0609 0.205
Brugia malayi TAR-binding protein 0.0066 0.0609 0.1082
Echinococcus granulosus tar DNA binding protein 0.0066 0.0609 0.205
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0278 0.297 1
Echinococcus multilocularis ornithine aminotransferase 0.0129 0.1307 0.4402
Echinococcus granulosus Smad4 0.0017 0.0052 0.0176
Brugia malayi hypothetical protein 0.0151 0.1556 0.2766
Echinococcus granulosus Aminotransferase class III 0.0129 0.1307 0.4402
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0052 0.0093
Schistosoma mansoni smad 0.0017 0.0052 0.0176
Schistosoma mansoni smad1 5 8 and 0.0017 0.0052 0.0176
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0424 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.0051 0.009
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0188 0.1967 0.3496
Echinococcus multilocularis Smad4 0.0017 0.0052 0.0176
Brugia malayi MH1 domain containing protein 0.0017 0.0052 0.0093
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0609 0.205
Echinococcus granulosus ornithine aminotransferase 0.0129 0.1307 0.4402
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0051 0.017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0278 0.297 1
Echinococcus multilocularis smad 0.0017 0.0052 0.0176
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0052 0.0176
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0043 0.0145
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0051 0.017
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0051 0.017
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0043 0.0145
Echinococcus granulosus GPCR family 2 0.0016 0.0043 0.0145
Schistosoma mansoni smad1 5 8 and 0.0017 0.0052 0.0176
Echinococcus granulosus smad 0.0017 0.0052 0.0176
Loa Loa (eye worm) hypothetical protein 0.0188 0.1967 0.3496
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0043 0.0076
Schistosoma mansoni Smad4 0.0017 0.0052 0.0176
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0278 0.297 1
Brugia malayi RNA binding protein 0.0066 0.0609 0.1082
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0424 0.0754
Schistosoma mansoni hypothetical protein 0.0016 0.0043 0.0145
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0278 0.297 0.5279
Brugia malayi MH2 domain containing protein 0.0017 0.0052 0.0093
Brugia malayi MH2 domain containing protein 0.0244 0.2591 0.4605
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0129 0.1307 0.4402
Schistosoma mansoni smad1 5 8 and 0.0017 0.0052 0.0176
Loa Loa (eye worm) hypothetical protein 0.005 0.0424 0.0754
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0051 0.017
Mycobacterium tuberculosis Probable oxidoreductase 0.0338 0.3645 0.3613
Loa Loa (eye worm) hypothetical protein 0.0151 0.1556 0.2766
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0609 0.1082
Loa Loa (eye worm) Smad1 0.0017 0.0052 0.0093
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0051 0.009
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0051 0.017
Schistosoma mansoni hypothetical protein 0.0016 0.0043 0.0145
Echinococcus multilocularis GPCR, family 2 0.0016 0.0043 0.0145
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0051 0.009
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0129 0.1307 0.1263
Echinococcus multilocularis Aminotransferase class III 0.0129 0.1307 0.4402
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0129 0.1307 0.1263
Loa Loa (eye worm) MH2 domain-containing protein 0.0244 0.2591 0.4605
Entamoeba histolytica G protein alpha subunit, putative 0.0012 0 0.5
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0129 0.1307 0.1263
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0022 0.0116 0.0392
Echinococcus multilocularis ornithine aminotransferase 0.0129 0.1307 0.4402
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0424 1
Schistosoma mansoni hypothetical protein 0.0034 0.0248 0.0834
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0052 0.0093
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0052 0.0176
Mycobacterium ulcerans short chain dehydrogenase 0.0338 0.3645 0.2689
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0278 0.297 0.5279
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0609 0.205
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0129 0.1307 0.5
Schistosoma mansoni hypothetical protein 0.0022 0.0116 0.0392
Loa Loa (eye worm) transcription factor SMAD2 0.0244 0.2591 0.4605
Schistosoma mansoni hypothetical protein 0.0016 0.0043 0.0145
Onchocerca volvulus 0.0515 0.5626 1
Plasmodium vivax ornithine aminotransferase, putative 0.0129 0.1307 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0278 0.297 1
Mycobacterium ulcerans hypothetical protein 0.0906 1 1
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0609 0.1082
Loa Loa (eye worm) hypothetical protein 0.005 0.0424 0.0753
Onchocerca volvulus 0.0151 0.1556 0.2766
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0043 0.0145
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0424 0.0754
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0278 0.297 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0051 0.017
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0129 0.1307 0.2324
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0043 0.0145
Brugia malayi MH1 domain containing protein 0.0017 0.0052 0.0093
Loa Loa (eye worm) hypothetical protein 0.0016 0.0043 0.0076
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0052 0.0176
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0609 0.205
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0906 1 1
Brugia malayi hypothetical protein 0.005 0.0424 0.0753
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0424 1
Brugia malayi hypothetical protein 0.0032 0.0226 0.0402
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0129 0.1307 0.1263
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0424 0.2968
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0129 0.1307 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0248 0.044
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0424 0.0754
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0906 1 1
Brugia malayi Pax transcription factor protein 2 0.0515 0.5626 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0609 0.1082
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0043 0.0076
Mycobacterium tuberculosis Probable aminotransferase 0.0906 1 1
Brugia malayi N-terminal motif family protein 0.0188 0.1967 0.3496
Brugia malayi Smad1 0.0017 0.0052 0.0093
Schistosoma mansoni hypothetical protein 0.0016 0.0043 0.0145
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0278 0.297 1
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0424 0.2968
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0609 0.205
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0052 0.0176
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0051 0.017

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 uM Inhibition of N-terminal His6-tagged full length human 11betaHSD1 expressed in baculovirus infected cells using cortisone as substrate after 25 mins by HTRF assay ChEMBL. 22691057
Papp (ADMET) = 10 ucm/s Apparent permeability across human Caco2 cells ChEMBL. 22691057

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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