Detailed information for compound 519737

Basic information

Technical information
  • TDR Targets ID: 519737
  • Name: 4-[[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7, 8-tetrahydropyrazolo[3,4-g]isoquinolin-6-yl]s ulfonyl]aniline
  • MW: 438.518 | Formula: C23H23FN4O2S
  • H donors: 1 H acceptors: 3 LogP: 3.2 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCC2=Cc3c(C[C@@]2(C1)C)cnn3c1ccc(cc1)F
  • InChi: 1S/C23H23FN4O2S/c1-23-13-16-14-26-28(20-6-2-18(24)3-7-20)22(16)12-17(23)10-11-27(15-23)31(29,30)21-8-4-19(25)5-9-21/h2-9,12,14H,10-11,13,15,25H2,1H3/t23-/m1/s1
  • InChiKey: JRONILRFTYPGNQ-HSZRJFAPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-6-yl]sulfonyl]phenyl]amine
  • 4-[[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrido[3,4-f]indazol-6-yl]sulfonyl]aniline
  • [4-[[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrido[3,4-f]indazol-6-yl]sulfonyl]phenyl]amine

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
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0243 0.855 0.8546
Schistosoma mansoni hypothetical protein 0.0033 0.0895 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0009 0.0024 0.0265
Echinococcus granulosus MAM 0.0033 0.0895 0.0895
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0009 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0033 0.0895 0.0873
Schistosoma mansoni thyroid hormone receptor 0.0009 0.0024 0.0265
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0009 0.0024 0.0265
Schistosoma mansoni nuclear hormone receptor 0.0009 0.0024 0.0265
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 0.0024 0.0265
Echinococcus multilocularis thyroid hormone receptor alpha 0.0009 0.0024 0.0024
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0009 0.0024 0.0265
Loa Loa (eye worm) hypothetical protein 0.0033 0.0895 0.0873
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0.0024 0.0024
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0009 0.0024 0.0024
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0009 0.0024 0.0024
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0009 0.0024 0.0265
Loa Loa (eye worm) hypothetical protein 0.0279 0.9894 0.9894
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0.0024 0.0024
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0009 0.0024 0.0024
Schistosoma mansoni steroid hormone receptor ad4bp 0.0009 0.0024 0.0265
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0009 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0033 0.0895 0.0873
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0009 0.0024 0.0024
Schistosoma mansoni coup transcription factor 0.0009 0.0024 0.0265
Schistosoma mansoni retinoic acid receptor RXR 0.0009 0.0024 0.0265
Schistosoma mansoni thyroid hormone receptor 0.0009 0.0024 0.0265
Echinococcus granulosus tyrosine protein kinase 0.0282 1 1
Echinococcus granulosus FTZ F1 alpha 0.0009 0.0024 0.0024
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0.0024 0.0024
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0009 0.0024 0.0024
Echinococcus multilocularis FTZ F1 alpha 0.0009 0.0024 0.0024
Echinococcus granulosus ecdysone induced protein 78C 0.0009 0.0024 0.0024
Echinococcus multilocularis tyrosine protein kinase 0.0282 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0009 0.0024 0.0265
Echinococcus multilocularis ecdysone induced protein 78C 0.0009 0.0024 0.0024
Schistosoma mansoni RAR-like nuclear receptor 0.0009 0.0024 0.0265
Brugia malayi Protein kinase domain containing protein 0.0279 0.9865 0.9864
Loa Loa (eye worm) TK/ALK protein kinase 0.0278 0.9861 0.9861
Onchocerca volvulus 0.0039 0.11 1
Loa Loa (eye worm) TK protein kinase 0.0282 1 1
Echinococcus multilocularis MAM 0.0033 0.0895 0.0895
Onchocerca volvulus 0.0033 0.0895 0.8095
Brugia malayi hypothetical protein 0.0033 0.0895 0.0873
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0009 0.0024 0.0024
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0009 0.0024 0.0024
Schistosoma mansoni hypothetical protein 0.0033 0.0895 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 17 nM Displacement of [3H]dexamethasone from human recombinant GR ChEMBL. 18226897
Ki (binding) = 17 nM Displacement of [3H]dexamethasone from human recombinant GR ChEMBL. 18226897
Ki (functional) > 1000 nM Antagonist activity at GR (unknown origin) in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression ChEMBL. 18226897
Ki (functional) > 1000 nM Antagonist activity at GR (unknown origin) in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression ChEMBL. 18226897

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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