Detailed information for compound 338859

Basic information

Technical information
  • TDR Targets ID: 338859
  • Name: (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4 -phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4 H-cyclopenta[f]indazole]
  • MW: 402.461 | Formula: C25H23FN2O2
  • H donors: 0 H acceptors: 1 LogP: 4.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)n1ncc2c1C=C1CC[C@]3([C@]1(C2)C)OC[C@H](O3)c1ccccc1
  • InChi: 1S/C25H23FN2O2/c1-24-14-18-15-27-28(21-9-7-20(26)8-10-21)22(18)13-19(24)11-12-25(24)29-16-23(30-25)17-5-3-2-4-6-17/h2-10,13,15,23H,11-12,14,16H2,1H3/t23-,24-,25-/m0/s1
  • InChiKey: XNIUAXSBXHRMHT-SDHOMARFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenyl-spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]

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
Trypanosoma brucei hypothetical protein, conserved 0.0691 0.2747 0.2728
Brugia malayi RNase H family protein 0.0637 0.2515 1
Schistosoma mansoni phosphoglucomutase 0.0637 0.2515 0.2514
Schistosoma mansoni hypothetical protein 0.0054 0.0025 0.0024
Trypanosoma brucei unspecified product 0.0691 0.2747 0.2728
Schistosoma mansoni phosphoglucomutase 0.0637 0.2515 0.2514
Echinococcus granulosus ribonuclease H1 0.0637 0.2515 1
Entamoeba histolytica protein kinase, putative 0.0095 0.0199 0.5
Trypanosoma brucei ribonuclease H1 0.0637 0.2515 0.2497
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0095 0.0199 0.0697
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0637 0.2515 0.5
Loa Loa (eye worm) IRE protein kinase 0.0095 0.0199 0.5
Trichomonas vaginalis NeSL-1_NeSL reverse transcriptases, putative 0.0054 0.0025 0.0099
Schistosoma mansoni phosphoglucomutase 0.0637 0.2515 0.2514
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0691 0.2747 0.2728
Trichomonas vaginalis reverse transcriptases, putative 0.0054 0.0025 0.0099
Giardia lamblia Ribonuclease H 0.0637 0.2515 1
Brugia malayi Ribonuclease 2-5A family protein 0.0095 0.0199 0.0697
Treponema pallidum ribonuclease H (rnhA) 0.0637 0.2515 0.5
Entamoeba histolytica protein kinase, putative 0.0095 0.0199 0.5
Toxoplasma gondii ribonuclease HI protein 0.0637 0.2515 0.5
Trichomonas vaginalis ribonuclease H1, putative 0.0637 0.2515 1
Trichomonas vaginalis reverse transcriptases, putative 0.0054 0.0025 0.0099
Brugia malayi RNase H family protein 0.0637 0.2515 1
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0095 0.0199 0.0697
Trypanosoma brucei ingi protein (ORF1) 0.0691 0.2747 0.2728
Schistosoma mansoni scy1(yeast) protein kinase-like 0.0054 0.0025 0.0024
Trypanosoma cruzi ribonuclease H1, putative 0.0637 0.2515 1
Trypanosoma brucei ingi protein (ORF1) 0.0691 0.2747 0.2728
Leishmania major ribonuclease H1, putative 0.0637 0.2515 0.5
Onchocerca volvulus Ribonuclease H1 homolog 0.0637 0.2515 1
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0026 0.0025
Trichomonas vaginalis reverse transcriptase [C. elegans], putative 0.0054 0.0025 0.0099
Trypanosoma cruzi ribonuclease H1, putative 0.0637 0.2515 1
Schistosoma mansoni protein kinase 0.0054 0.0025 0.0024
Trypanosoma brucei RNA helicase, putative 0.2388 1 1
Brugia malayi RNase H family protein 0.0637 0.2515 1
Echinococcus multilocularis ribonuclease H1 0.0637 0.2515 1
Schistosoma mansoni hypothetical protein 0.0054 0.0025 0.0024
Mycobacterium tuberculosis Possible maturase 0.0054 0.0025 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) nM Effective concentration required for inhibition of interleukin-6 in mouse thioglycolate-elicited peritoneal exudate cell line using 42% radiolabeled dexamethasone; ND.=not determined because single point inhibition at 3 uM was observed ChEMBL. 15911283
EC50 (functional) 0 nM Effective concentration required for induction of tyrosine aminotransferase in human HepG2 cells using 13% radiolabeled dexamethasone; ND.=not determined ChEMBL. 15911283
EC50 (functional) 0 nM Effective concentration required for induction of glutamine synthetase in human skeletal muscle cells using 0% radiolabeled dexamethasone; ND.=not determined ChEMBL. 15911283
EC50 (functional) 0 nM Effective concentration required for inhibition of interleukin-6 in human A549 lung carcinoma cell line using 0% radiolabeled dexamethasone; ND.=not determined because single point inhibition at 3 uM was observed ChEMBL. 15911283
EC50 (functional) 0 nM Effective concentration required for inhibition of interleukin-6 in mouse thioglycolate-elicited peritoneal exudate cell line using 42% radiolabeled dexamethasone; ND.=not determined because single point inhibition at 3 uM was observed ChEMBL. 15911283
IC50 (binding) = 26 nM Inhibition of human glucocorticoid receptor alpha isoform ChEMBL. 15911283
IC50 (binding) = 26 nM Inhibition of human glucocorticoid receptor alpha isoform ChEMBL. 15911283

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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