Detailed information for compound 1184472

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.369 | Formula: C22H16F4N2O
  • H donors: 1 H acceptors: 2 LogP: 5.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C(C(F)(F)F)(c1ccc2c(c1)cnn2c1ccc(cc1)F)O
  • InChi: 1S/C22H16F4N2O/c1-14-2-4-16(5-3-14)21(29,22(24,25)26)17-6-11-20-15(12-17)13-27-28(20)19-9-7-18(23)8-10-19/h2-13,29H,1H3
  • InChiKey: LKQFRCCEWHAKLX-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 nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0009 0.0035 0.0049
Onchocerca volvulus 0.003 0.0499 0.5171
Echinococcus multilocularis GPCR, family 2 0.0015 0.0167 0.0167
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0049
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0231 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0231 0.5
Echinococcus multilocularis Smad4 0.0009 0.0022 0.0022
Schistosoma mansoni retinoic acid receptor RXR 0.0009 0.0035 0.0037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0886 0.3373
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0022 0.0022
Schistosoma mansoni lipoxygenase 0.0124 0.2549 0.2743
Echinococcus granulosus dnaJ subfamily B 0.0433 0.9291 0.9291
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0933 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0418 0.1545
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0933 0.0933
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0009 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0013 0.0121 0.0385
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0167 0.0167
Echinococcus multilocularis ecdysone induced protein 78C 0.0009 0.0035 0.0035
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0231 0.0231
Schistosoma mansoni rab6-interacting 0.0021 0.0289 0.0311
Loa Loa (eye worm) doublecortin family protein 0.0021 0.0289 0.1041
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0231 0.0817
Echinococcus multilocularis Polycystic kidney disease protein 0.0021 0.0289 0.0289
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0009 0.0035 0.0049
Brugia malayi mbt repeat family protein 0.005 0.0933 0.3556
Schistosoma mansoni rab6-interacting 0.0021 0.0289 0.0311
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.2582 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0009 0.0035 0.0037
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0418 0.2164
Schistosoma mansoni smad1 5 8 and 0.0009 0.0022 0.0024
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0009 0.0035 0.0049
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0009 0.0035 0.0035
Schistosoma mansoni steroid hormone receptor ad4bp 0.0009 0.0035 0.0037
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0.0035 0.0035
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0009 0.0035 0.0037
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.0035 0.0049
Schistosoma mansoni RAR-like nuclear receptor 0.0009 0.0035 0.0037
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0167 0.0567
Brugia malayi ecdysteroid receptor 0.0009 0.0035 0.0049
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0933 0.0933
Loa Loa (eye worm) hypothetical protein 0.0021 0.0289 0.1041
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0096 0.0096
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0289 0.0289
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 0.0035 0.0049
Onchocerca volvulus 0.005 0.0933 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0231 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0057 0.1085 0.1085
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0231 0.0817
Schistosoma mansoni hypothetical protein 0.0012 0.0096 0.0104
Schistosoma mansoni thyroid hormone receptor 0.0009 0.0035 0.0037
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0049
Brugia malayi intermediate filament protein 0.0028 0.045 0.1672
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0009 0.0035 0.0049
Schistosoma mansoni lamin 0.0028 0.045 0.0485
Echinococcus granulosus Smad4 0.0009 0.0022 0.0022
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0165 0.0556
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0289 0.0289
Schistosoma mansoni polycystin 1-related 0.0021 0.0289 0.0311
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0009 0.0035 0.0049
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0886 0.3373
Schistosoma mansoni hypothetical protein 0.0015 0.0167 0.018
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0009 0.0035 0.0049
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0009 0.0035 0.0049
Schistosoma mansoni smad1 5 8 and 0.0009 0.0022 0.0024
Brugia malayi hypothetical protein 0.0027 0.0418 0.1545
Brugia malayi photoreceptor-specific nuclear receptor 0.0009 0.0035 0.0049
Schistosoma mansoni cpg binding protein 0.0032 0.0537 0.0578
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.2582 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0049
Schistosoma mansoni hypothetical protein 0.0033 0.0553 0.0595
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0167 0.0167
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0009 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0049
Leishmania major hypothetical protein, conserved 0.0027 0.0418 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0009 0.0035 0.0049
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0933 0.3556
Brugia malayi mbt repeat family protein 0.005 0.0933 0.3556
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0231 0.0231
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0.0035 0.0035
Schistosoma mansoni hypothetical protein 0.0015 0.0167 0.018
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0022 0.0022
Echinococcus granulosus smad 0.0009 0.0022 0.0022
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0289 0.0289
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0418 1
Brugia malayi hypothetical protein 0.0021 0.0289 0.1041
Loa Loa (eye worm) intermediate filament protein 0.0028 0.045 0.1672
Schistosoma mansoni intermediate filament proteins 0.0028 0.045 0.0485
Schistosoma mansoni hypothetical protein 0.0015 0.0167 0.018
Schistosoma mansoni hypothetical protein 0.0015 0.0167 0.018
Onchocerca volvulus 0.0028 0.045 0.4628
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0231 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0231 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0418 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.1243 0.1338
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0418 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0009 0.0035 0.0049
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0049
Schistosoma mansoni hypothetical protein 0.0021 0.0289 0.0311
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0009 0.0035 0.0037
Schistosoma mansoni Smad4 0.0009 0.0022 0.0024
Plasmodium vivax multidomain scavenger receptor, putative 0.0021 0.0289 0.3076
Onchocerca volvulus 0.0028 0.045 0.4628
Schistosoma mansoni cpg binding protein 0.0032 0.0537 0.0578
Loa Loa (eye worm) MBCTL1 0.0057 0.1085 0.415
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0886 0.3373
Schistosoma mansoni hypothetical protein 0.031 0.6587 0.709
Schistosoma mansoni coup transcription factor 0.0009 0.0035 0.0037
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 0.0035 0.0049
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0933 0.0933
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0418 1
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0933 0.0933
Loa Loa (eye worm) hypothetical protein 0.0028 0.045 0.1672
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0202 0.424 0.424
Loa Loa (eye worm) histone methyltransferase 0.0009 0.004 0.0071
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0.0035 0.0035
Echinococcus multilocularis thyroid hormone receptor alpha 0.0009 0.0035 0.0035
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.004 0.004
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0165 0.0556
Echinococcus multilocularis cpg binding protein 0.0032 0.0537 0.0537
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0009 0.0035 0.0049
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 0.0035 0.0049
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0231 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0289 0.0289
Brugia malayi nuclear hormone receptor 0.0009 0.0035 0.0049
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 0.0035 0.0037
Echinococcus granulosus lamin dm0 0.0028 0.045 0.045
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0553 0.2074
Schistosoma mansoni lamin 0.0028 0.045 0.0485
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0009 0.0035 0.0049
Loa Loa (eye worm) steroid hormone receptor 0.0009 0.0035 0.0049
Echinococcus multilocularis RUN 0.0021 0.0289 0.0289
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.045 0.1672
Echinococcus granulosus ecdysone induced protein 78C 0.0009 0.0035 0.0035
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0009 0.0035 0.0049
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0013 0.0121 0.0385
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0022 0.0024
Loa Loa (eye worm) hypothetical protein 0.0015 0.0167 0.0567
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0009 0.0035 0.0035
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0933 0.1004
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 0.0035 0.0049
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0231 0.5
Onchocerca volvulus 0.0021 0.0289 0.2829
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0124 0.2549 0.2549
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.004 0.004
Schistosoma mansoni ap endonuclease 0.0018 0.0231 0.0249
Loa Loa (eye worm) hypothetical protein 0.0028 0.0439 0.1628
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0009 0.0035 0.0037
Schistosoma mansoni myelin transcription factor 1 myt1 0.0057 0.1085 0.1167
Schistosoma mansoni smad1 5 8 and 0.0009 0.0022 0.0024
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0009 0.0035 0.0037
Echinococcus granulosus RUN 0.0021 0.0289 0.0289
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0231 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0418 1
Schistosoma mansoni thyroid hormone receptor 0.0009 0.0035 0.0037
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0057 0.1085 0.415
Loa Loa (eye worm) hypothetical protein 0.0021 0.0289 0.1041
Loa Loa (eye worm) hypothetical protein 0.0014 0.0132 0.0429
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0096 0.0096
Brugia malayi hypothetical protein 0.0021 0.0289 0.1041
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0933 0.1004
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.1093 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0049
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0049
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0.0035 0.0035
Brugia malayi nuclear receptor NHR-88 0.0009 0.0035 0.0049
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0009 0.0035 0.0049
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.045 0.1672
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0418 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 0.0035 0.0049
Brugia malayi MH2 domain containing protein 0.0126 0.2582 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0167 0.0167
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0167 0.0567
Echinococcus granulosus intermediate filament protein 0.0028 0.045 0.045
Schistosoma mansoni cpg binding protein 0.003 0.0499 0.0537
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0167 0.0567
Echinococcus granulosus histone acetyltransferase MYST2 0.0057 0.1085 0.1085
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0124 0.2549 0.2549
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0009 0.0035 0.0049
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0933 0.1004
Loa Loa (eye worm) hypothetical protein 0.0009 0.0035 0.0049
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0057 0.1085 0.1085
Schistosoma mansoni hypothetical protein 0.0433 0.9291 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0167 0.0167
Brugia malayi steroid hormone receptor 0.0009 0.0035 0.0049
Brugia malayi hypothetical protein 0.0017 0.0211 0.0738
Schistosoma mansoni loxhd1 0.0021 0.0289 0.0311
Plasmodium falciparum LCCL domain-containing protein 0.0021 0.0289 0.3076
Loa Loa (eye worm) hypothetical protein 0.0033 0.0553 0.2074
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0499 0.1863
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0057 0.1085 0.1085
Echinococcus granulosus cpg binding protein 0.0032 0.0537 0.0537
Echinococcus granulosus FTZ F1 alpha 0.0009 0.0035 0.0035
Schistosoma mansoni ap endonuclease 0.0018 0.0231 0.0249
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0009 0.0035 0.0035
Schistosoma mansoni lipoxygenase 0.0087 0.1732 0.1864
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 0.0035 0.0049
Loa Loa (eye worm) hypothetical protein 0.005 0.0933 0.3556
Schistosoma mansoni smad 0.0009 0.0022 0.0024
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0022 0.0022
Echinococcus multilocularis musashi 0.0028 0.045 0.045
Echinococcus granulosus lamin 0.0028 0.045 0.045
Brugia malayi Doublecortin family protein 0.0021 0.0289 0.1041
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0132 0.0132
Echinococcus multilocularis FTZ F1 alpha 0.0009 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0057 0.1085 0.415
Loa Loa (eye worm) hypothetical protein 0.0048 0.0886 0.3373
Echinococcus multilocularis smad 0.0009 0.0022 0.0022
Onchocerca volvulus 0.0021 0.0289 0.2829
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0202 0.424 0.424
Echinococcus multilocularis lamin 0.0028 0.045 0.045
Echinococcus multilocularis dnaJ subfamily B 0.0433 0.9291 0.9291
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0009 0.0035 0.0035
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0009 0.0035 0.0035
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0009 0.0035 0.0035
Brugia malayi Steroid receptor seven-up type 2 0.0009 0.0035 0.0049
Echinococcus granulosus GPCR family 2 0.0015 0.0167 0.0167
Schistosoma mansoni nuclear hormone receptor 0.0009 0.0035 0.0037
Echinococcus granulosus Polycystic kidney disease protein 0.0021 0.0289 0.0289
Echinococcus multilocularis lamin dm0 0.0028 0.045 0.045
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0009 0.0035 0.0035
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0038 0.0061
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0132 0.0132
Brugia malayi CXXC zinc finger family protein 0.003 0.0499 0.1863

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2089 nM Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay ChEMBL. 20427184

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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