Detailed information for compound 1183011

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.405 | Formula: C21H22F4N2O3
  • H donors: 2 H acceptors: 2 LogP: 3.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(CC(C(F)(F)F)(Cc1cc2c([nH]1)c[n+](cc2)[O-])O)(C)C)F
  • InChi: 1S/C21H22F4N2O3/c1-19(2,16-9-14(22)4-5-18(16)30-3)12-20(28,21(23,24)25)10-15-8-13-6-7-27(29)11-17(13)26-15/h4-9,11,26,28H,10,12H2,1-3H3
  • InChiKey: YXQHFQSWIAZVFJ-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 nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL References
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-31 0.0042 0.2462 0.2401
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.002 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0042 0.2462 0.2401
Plasmodium vivax ataxin-2 like protein, putative 0.0031 0.1655 0.5
Brugia malayi hypothetical protein 0.002 0.0865 0.0791
Loa Loa (eye worm) DR-78 0.002 0.0858 0.0784
Brugia malayi nuclear hormone receptor family member nhr-6 0.002 0.0858 0.0784
Schistosoma mansoni cpg binding protein 0.0033 0.1866 0.1866
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0042 0.2462 0.2462
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0022 0.103 0.103
Schistosoma mansoni cpg binding protein 0.0032 0.1735 0.1735
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.008 0.008
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0042 0.2462 0.2401
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0426 0.0426
Brugia malayi nuclear receptor RXR 0.002 0.0858 0.0784
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0042 0.2462 0.2401
Loa Loa (eye worm) nuclear receptor nhr-7B 0.002 0.0858 0.0784
Brugia malayi Steroid receptor seven-up type 2 0.0042 0.2462 0.2401
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.1735 0.1668
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1977 0.1912
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0042 0.2462 0.2462
Brugia malayi hypothetical protein 0.0022 0.103 0.0957
Brugia malayi Nuclear hormone receptor E75 0.002 0.0858 0.0784
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0042 0.2462 0.2462
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.2462 0.2462
Schistosoma mansoni coup transcription factor 0.0042 0.2462 0.2462
Onchocerca volvulus Huntingtin homolog 0.0135 0.9273 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.38 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.008 0.008
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0042 0.2462 0.2401
Schistosoma mansoni hypothetical protein 0.0035 0.1977 0.1977
Echinococcus multilocularis thyroid hormone receptor alpha 0.0042 0.2462 0.2462
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0042 0.2462 0.2462
Brugia malayi nuclear hormone receptor 0.0042 0.2462 0.2401
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.2462 0.2401
Echinococcus multilocularis cpg binding protein 0.0033 0.1866 0.1866
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0042 0.2462 0.2462
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0042 0.2462 0.2462
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0607 0.0607
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.002 0.0858 0.0858
Loa Loa (eye worm) nuclear receptor NHR-67 0.002 0.0858 0.0784
Loa Loa (eye worm) histone methyltransferase 0.001 0.0141 0.0061
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0042 0.2462 0.2462
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.9022 0.9014
Echinococcus multilocularis ecdysone induced protein 78C 0.0042 0.2462 0.2462
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0042 0.2462 0.2462
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.002 0.0858 0.0784
Schistosoma mansoni nuclear hormone receptor 0.002 0.0858 0.0858
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.103 0.103
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0022 0.103 0.103
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0042 0.2462 0.2401
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.008 0.008
Echinococcus granulosus smad 0.0009 0.008 0.008
Echinococcus multilocularis Smad4 0.0009 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0042 0.2462 0.2401
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Schistosoma mansoni RAR-like nuclear receptor 0.0042 0.2462 0.2462
Loa Loa (eye worm) hypothetical protein 0.0042 0.2462 0.2401
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0858 0.0858
Echinococcus multilocularis GPCR, family 2 0.0016 0.0607 0.0607
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.4323 0.4323
Echinococcus granulosus ecdysone induced protein 78C 0.0042 0.2462 0.2462
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0042 0.2462 0.2462
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0042 0.2462 0.2462
Echinococcus multilocularis smad 0.0009 0.008 0.008
Onchocerca volvulus 0.0042 0.2462 0.1906
Echinococcus multilocularis Nuclear hormone receptor HR96 0.002 0.0858 0.0858
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0426 0.0426
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.3158 0.3102
Schistosoma mansoni nuclear receptor 0.002 0.0858 0.0858
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0042 0.2462 0.2401
Loa Loa (eye worm) hypothetical protein 0.0022 0.103 0.0957
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0044 0.2607 0.2607
Trypanosoma cruzi PAB1-binding protein , putative 0.0031 0.1655 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Schistosoma mansoni Smad4 0.0009 0.008 0.008
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.2462 0.2401
Loa Loa (eye worm) hypothetical protein 0.0042 0.2462 0.2401
Brugia malayi nuclear receptor NHR-88 0.002 0.0858 0.0784
Loa Loa (eye worm) hypothetical protein 0.0042 0.2462 0.2401
Loa Loa (eye worm) hypothetical protein 0.0135 0.9273 0.9267
Schistosoma mansoni smad1 5 8 and 0.0009 0.008 0.008
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.9022 0.9014
Schistosoma mansoni transcription factor LCR-F1 0.0044 0.2607 0.2607
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0042 0.2462 0.2401
Onchocerca volvulus Bile acid receptor homolog 0.0042 0.2462 0.1906
Brugia malayi nuclear receptor NHR-88 0.0042 0.2462 0.2401
Entamoeba histolytica hypothetical protein 0.0044 0.2607 0.5
Brugia malayi nuclear hormone receptor family member odr-7 0.002 0.0858 0.0784
Echinococcus granulosus Smad4 0.0009 0.008 0.008
Schistosoma mansoni cpg binding protein 0.0033 0.1866 0.1866
Brugia malayi hypothetical protein 0.0044 0.2607 0.2547
Schistosoma mansoni zinc finger protein 0.002 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.2462 0.2401
Echinococcus multilocularis nuclear receptor nhr 48 0.002 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0042 0.2462 0.2401
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0132 0.0052
Brugia malayi orphan nuclear receptor NR2E1 0.002 0.0858 0.0784
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0607 0.0607
Schistosoma mansoni smad 0.0009 0.008 0.008
Entamoeba histolytica hypothetical protein 0.0044 0.2607 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0607 0.0607
Plasmodium falciparum ataxin-2 like protein, putative 0.0031 0.1655 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.103 0.0957
Schistosoma mansoni thyroid hormone receptor 0.0042 0.2462 0.2462
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Brugia malayi steroid hormone receptor 0.0042 0.2462 0.2401
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Entamoeba histolytica hypothetical protein 0.0044 0.2607 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0042 0.2462 0.2462
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.103 0.0957
Onchocerca volvulus Huntingtin homolog 0.0135 0.9273 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0141 0.0141
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0022 0.103 0.0957
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Trypanosoma brucei PAB1-binding protein , putative 0.0031 0.1655 0.5
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0607 0.0531
Schistosoma mansoni thyroid hormone receptor 0.0042 0.2462 0.2462
Trypanosoma cruzi PAB1-binding protein , putative 0.0031 0.1655 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.103 0.0957
Brugia malayi conserved hypotetical protein 0.002 0.0858 0.0784
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.002 0.0858 0.0858
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0042 0.2462 0.2401
Plasmodium falciparum ataxin-2 like protein, putative 0.0031 0.1655 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Echinococcus granulosus cpg binding protein 0.0033 0.1866 0.1866
Schistosoma mansoni steroid hormone receptor ad4bp 0.0042 0.2462 0.2462
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0607 0.0531
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0042 0.2462 0.2462
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0042 0.2462 0.2462
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.2462 0.2401
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.008 0.008
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.2462 0.2401
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0042 0.2462 0.1906
Loa Loa (eye worm) nuclear hormone receptor 0.002 0.0858 0.0784
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Schistosoma mansoni nuclear receptor nhr-48 0.002 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0016 0.0607 0.0531
Brugia malayi tailless protein 0.002 0.0858 0.0784
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.002 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0022 0.103 0.0957
Leishmania major hypothetical protein, conserved 0.0031 0.1655 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.2462 0.2401
Loa Loa (eye worm) hypothetical protein 0.0022 0.103 0.0957
Brugia malayi hypothetical protein 0.002 0.0858 0.0784
Brugia malayi hypothetical protein 0.0022 0.103 0.0957
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0022 0.103 0.103
Brugia malayi nuclear receptor RXR 0.0022 0.103 0.0957
Brugia malayi ecdysteroid receptor 0.0042 0.2462 0.2401
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0042 0.2462 0.2401
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.2462 0.2462
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0042 0.2462 0.2401
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0042 0.2462 0.2401
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.008 0.008
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.3158 0.3102
Echinococcus granulosus Nuclear hormone receptor HR96 0.002 0.0858 0.0858
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.2462 0.2462
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.103 0.0957
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.2462 0.2462
Schistosoma mansoni hypothetical protein 0.0014 0.0426 0.0426
Entamoeba histolytica hypothetical protein 0.0044 0.2607 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 0.9273 0.9267
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0042 0.2462 0.2462
Schistosoma mansoni smad1 5 8 and 0.0009 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0031 0.1655 0.1587
Echinococcus granulosus thyroid hormone receptor alpha 0.002 0.0858 0.0858
Schistosoma mansoni nuclear hormone receptor 0.002 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Echinococcus multilocularis FTZ F1 alpha 0.0042 0.2462 0.2462
Brugia malayi hypothetical protein 0.0135 0.9273 0.9267
Schistosoma mansoni nuclear receptor 0.002 0.0858 0.0858
Brugia malayi nuclear hormone receptor 0.002 0.0858 0.0784
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0042 0.2462 0.2401
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0042 0.2462 0.2401
Brugia malayi CXXC zinc finger family protein 0.0032 0.1735 0.1668
Loa Loa (eye worm) hypothetical protein 0.0042 0.2462 0.2401
Echinococcus granulosus nuclear receptor nhr 48 0.002 0.0858 0.0858
Brugia malayi ecdysone receptor 0.002 0.0858 0.0784
Echinococcus multilocularis Nuclear hormone receptor HR96 0.002 0.0858 0.0858
Brugia malayi Nuclear hormone receptor E75 0.002 0.0858 0.0784
Schistosoma mansoni hypothetical protein 0.0044 0.2607 0.2607
Schistosoma mansoni hypothetical protein 0.0016 0.0607 0.0607
Echinococcus granulosus FTZ F1 alpha 0.0042 0.2462 0.2462
Echinococcus granulosus GPCR family 2 0.0016 0.0607 0.0607
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0858 0.0858
Brugia malayi MH2 domain containing protein 0.0132 0.9022 0.9014
Brugia malayi photoreceptor-specific nuclear receptor 0.0042 0.2462 0.2401
Brugia malayi Nuclear hormone receptor-like 1 0.0042 0.2462 0.2401
Loa Loa (eye worm) steroid hormone receptor 0.0042 0.2462 0.2401
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0141 0.0141
Schistosoma mansoni retinoic acid receptor RXR 0.0042 0.2462 0.2462
Schistosoma mansoni smad1 5 8 and 0.0009 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0051 0.3158 0.3102
Brugia malayi hypothetical protein 0.002 0.0858 0.0784
Schistosoma mansoni hypothetical protein 0.0016 0.0607 0.0607
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.2462 0.2401
Schistosoma mansoni hypothetical protein 0.0016 0.0607 0.0607
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Onchocerca volvulus 0.0032 0.1735 0.1041
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.3158 0.3102
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0042 0.2462 0.2401
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.002 0.0858 0.0858
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0044 0.2607 0.2607
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0607 0.0607
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0042 0.2462 0.2462
Schistosoma mansoni nuclear hormone receptor 0.0042 0.2462 0.2462
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0607 0.0531
Loa Loa (eye worm) hypothetical protein 0.002 0.0858 0.0784
Brugia malayi nuclear receptor NHR-67 0.002 0.0858 0.0784
Schistosoma mansoni hypothetical protein 0.0016 0.0607 0.0607
Echinococcus granulosus Nuclear hormone receptor HR96 0.002 0.0858 0.0858
Brugia malayi hypothetical protein 0.0031 0.1655 0.1587
Onchocerca volvulus Protein ultraspiracle homolog 0.0042 0.2462 0.1906
Loa Loa (eye worm) hypothetical protein 0.0035 0.1977 0.1912

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA ChEMBL. 20735001
IC50 (binding) = 860 nM Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay ChEMBL. 20735001
IC50 (binding) > 2000 nM Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay ChEMBL. 20735001
IC50 (binding) > 2000 nM Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay ChEMBL. 20735001

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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