Detailed information for compound 1934938

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.389 | Formula: C19H22N2O4
  • H donors: 1 H acceptors: 2 LogP: 3.63 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1onc(c1c1cc2c(c3c1OCO3)NC(C(=O)C2(C)C)(C)C)C
  • InChi: 1S/C19H22N2O4/c1-9-13(10(2)25-21-9)11-7-12-14(16-15(11)23-8-24-16)20-19(5,6)17(22)18(12,3)4/h7,20H,8H2,1-6H3
  • InChiKey: KQQINBWYAPFPKH-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
Homo sapiens progesterone receptor Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 2 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 small conductance calcium activated potassium 0.023 1 1
Schistosoma mansoni calcium-activated potassium channel 0.0219 0.9022 0.8482
Loa Loa (eye worm) hypothetical protein 0.023 1 1
Schistosoma mansoni hypothetical protein 0.023 1 1
Schistosoma mansoni calcium-activated potassium channel 0.023 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 1 % Agonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as induction of transcriptional activity at 1 uM after 6 hrs by luciferase reporter gene assay relative to control ChEMBL. 25978072
IC50 (binding) = 77 nM Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay ChEMBL. 25978072
Inhibition (binding) = 88 % Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity at 300 nM after 6 hrs by luciferase reporter gene assay relative to control ChEMBL. 25978072
Ki (binding) = 55 nM Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis ChEMBL. 25978072
Ki (binding) = 2269 nM Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis ChEMBL. 25978072
Ki (binding) > 3000 nM Displacement of [3H]-aldosterone from cytosolic fraction of human recombinant mineralocorticoid receptor by scintillation counting analysis ChEMBL. 25978072

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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