Detailed information for compound 1126471

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 567.597 | Formula: C30H25F4N3O2S
  • H donors: 0 H acceptors: 3 LogP: 7.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCN(S(=O)(=O)c1ccc(c(c1)C(F)(F)F)c1ccc2c(c1)cnn2c1ccc(cc1)F)c1ccccc1
  • InChi: 1S/C30H25F4N3O2S/c1-2-3-17-36(24-7-5-4-6-8-24)40(38,39)26-14-15-27(28(19-26)30(32,33)34)21-9-16-29-22(18-21)20-35-37(29)25-12-10-23(31)11-13-25/h4-16,18-20H,2-3,17H2,1H3
  • InChiKey: HREMNIGLVBCLQV-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 progesterone receptor Starlite/ChEMBL References
Homo sapiens androgen 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
Schistosoma mansoni pyruvate kinase 0.0034 0.3151 0.3151
Echinococcus multilocularis pyruvate kinase 0.0034 0.3151 0.3151
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0038 0.399 0.399
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0038 0.399 0.399
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0038 0.399 0.399
Giardia lamblia Pyruvate kinase 0.0034 0.3151 0.5
Chlamydia trachomatis pyruvate kinase 0.0034 0.3151 0.5
Trypanosoma brucei pyruvate kinase 1 0.0034 0.3151 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0038 0.399 0.399
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0038 0.399 0.399
Echinococcus multilocularis pyruvate kinase 0.0034 0.3151 0.3151
Loa Loa (eye worm) hypothetical protein 0.0038 0.399 0.399
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0038 0.399 0.399
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0038 0.399 0.399
Mycobacterium ulcerans pyruvate kinase 0.0034 0.3151 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.3151 0.3151
Brugia malayi nuclear hormone receptor 0.0038 0.399 0.399
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0038 0.399 0.399
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0038 0.399 0.399
Loa Loa (eye worm) TAR-binding protein 0.0065 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0038 0.399 0.399
Loa Loa (eye worm) hypothetical protein 0.0038 0.399 0.399
Loa Loa (eye worm) hypothetical protein 0.0038 0.399 0.399
Echinococcus multilocularis tar DNA binding protein 0.0065 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0038 0.399 0.399
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0038 0.399 0.399
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.3151 0.3151
Loa Loa (eye worm) hypothetical protein 0.0038 0.399 0.399
Schistosoma mansoni thyroid hormone receptor 0.0038 0.399 0.399
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.3151 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0038 0.399 0.399
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0038 0.399 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0038 0.399 0.399
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0038 0.399 0.399
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0038 0.399 0.399
Schistosoma mansoni nuclear hormone receptor 0.0038 0.399 0.399
Plasmodium vivax pyruvate kinase, putative 0.0034 0.3151 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0038 0.399 0.399
Loa Loa (eye worm) steroid hormone receptor 0.0038 0.399 0.399
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0038 0.399 0.399
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0846 0.0846
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0038 0.399 0.399
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0038 0.399 0.399
Loa Loa (eye worm) pyruvate kinase 0.0034 0.3151 0.3151
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0038 0.399 0.399
Echinococcus granulosus FTZ F1 alpha 0.0038 0.399 0.399
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.3151 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0038 0.399 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0038 0.399 0.399
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0038 0.399 0.399
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0038 0.399 0.399
Brugia malayi Nuclear hormone receptor-like 1 0.0038 0.399 0.399
Brugia malayi RNA recognition motif domain containing protein 0.0065 1 1
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.3151 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0038 0.399 0.399
Brugia malayi TAR-binding protein 0.0065 1 1
Brugia malayi ecdysteroid receptor 0.0038 0.399 0.399
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.3151 0.5
Echinococcus multilocularis pyruvate kinase 0.0027 0.1546 0.1546
Schistosoma mansoni coup transcription factor 0.0038 0.399 0.399
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0038 0.399 0.399
Schistosoma mansoni retinoic acid receptor RXR 0.0038 0.399 0.399
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0038 0.399 0.399
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0038 0.399 0.399
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0038 0.399 0.399
Brugia malayi Steroid receptor seven-up type 2 0.0038 0.399 0.399
Plasmodium falciparum pyruvate kinase 0.0034 0.3151 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.399 0.399
Brugia malayi steroid hormone receptor 0.0038 0.399 0.399
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0038 0.399 0.399
Loa Loa (eye worm) hypothetical protein 0.0038 0.399 0.399
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Onchocerca volvulus 0.0038 0.399 1
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.0846 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.3151 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0038 0.399 0.399
Brugia malayi nuclear receptor NHR-88 0.0038 0.399 0.399
Onchocerca volvulus Bile acid receptor homolog 0.0038 0.399 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0038 0.399 0.399
Echinococcus multilocularis ecdysone induced protein 78C 0.0038 0.399 0.399
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0038 0.399 0.399
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0038 0.399 0.399
Echinococcus multilocularis FTZ F1 alpha 0.0038 0.399 0.399
Loa Loa (eye worm) hypothetical protein 0.0038 0.399 0.399
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0034 0.3151 0.5
Schistosoma mansoni pyruvate kinase 0.0034 0.3151 0.3151
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.3151 0.3151
Loa Loa (eye worm) pyruvate kinase 0.0034 0.3151 0.3151
Loa Loa (eye worm) hypothetical protein 0.0024 0.0846 0.0846
Mycobacterium leprae Probable pyruvate kinase PykA 0.0034 0.3151 0.5
Leishmania major pyruvate kinase 0.0034 0.3151 0.5
Loa Loa (eye worm) RNA binding protein 0.0065 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.3151 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0038 0.399 0.399
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0038 0.399 0.399
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0038 0.399 0.399
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0038 0.399 0.399
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0038 0.399 0.399
Echinococcus granulosus pyruvate kinase 0.0034 0.3151 0.3151
Brugia malayi photoreceptor-specific nuclear receptor 0.0038 0.399 0.399
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0038 0.399 0.399
Echinococcus granulosus pyruvate kinase 0.0034 0.3151 0.3151
Schistosoma mansoni RAR-like nuclear receptor 0.0038 0.399 0.399
Echinococcus granulosus tar DNA binding protein 0.0065 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0038 0.399 0.399
Loa Loa (eye worm) pyruvate kinase 0.0034 0.3151 0.3151
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0038 0.399 0.399
Leishmania major pyruvate kinase 0.0034 0.3151 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.399 0.399
Schistosoma mansoni thyroid hormone receptor 0.0038 0.399 0.399

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 3 % Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs relative to Dexamethasone ChEMBL. 20469868
Activity (binding) = 29 % Activity at GR in human A549 cells by NF-kappaB transrepression assay relative to dexamethasone ChEMBL. 20469868
EC50 (functional) > 5 Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs ChEMBL. 20469868
IC50 (binding) > 5 Activity at GR in human A549 cells by NF-kappaB transrepression assay ChEMBL. 20469868
IC50 (binding) > 5 Binding affinity to AR ChEMBL. 20469868
IC50 (binding) > 5 Binding affinity to PR ChEMBL. 20469868
IC50 (binding) = 7.6 Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay ChEMBL. 20469868

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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