Detailed information for compound 103298

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.256 | Formula: C19H18BrNO
  • H donors: 1 H acceptors: 0 LogP: 4.63 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)c1ccc3c(c1CO2)C(=CC(N3)(C)C)C
  • InChi: 1S/C19H18BrNO/c1-11-9-19(2,3)21-16-6-5-13-14-8-12(20)4-7-17(14)22-10-15(13)18(11)16/h4-9,21H,10H2,1-3H3
  • InChiKey: KRGAYZJXZMMOOH-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 androgen receptor 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
Toxoplasma gondii hypothetical protein 0.0163 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0163 0.5 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0163 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0163 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 45 nM Antagonistic activity at human progesterone receptor in CV-1 cells. ChEMBL. 12781198
EC50 (functional) = 45 nM Antagonistic activity at human progesterone receptor in CV-1 cells. ChEMBL. 12781198
EC50 (binding) = 552 nM Effective concentration for human progesterone receptor in T47D human breast cancer cell ChEMBL. 12781198
EC50 (binding) = 552 nM Effective concentration for human progesterone receptor in T47D human breast cancer cell ChEMBL. 12781198
Efficacy (functional) % Antagonist efficacy for mineralocorticoid receptor (hMR); Not active ChEMBL. 12781198
Efficacy (functional) % Antagonist efficacy for Estrogen receptor; Not active ChEMBL. 12781198
Efficacy (functional) 0 % Antagonist efficacy for Estrogen receptor; Not active ChEMBL. 12781198
Efficacy (functional) 0 % Antagonist efficacy for mineralocorticoid receptor (hMR); Not active ChEMBL. 12781198
Efficacy (functional) = 23 % Agonist efficacy for human progesterone receptor in T47D human breast cancer cell ChEMBL. 12781198
Efficacy (functional) = 23 % Agonist efficacy for human progesterone receptor in T47D human breast cancer cell ChEMBL. 12781198
Efficacy (binding) = 47 % Efficacy of the compound at human progesterone receptor in T47D human breast cancer cell. ChEMBL. 12781198
Efficacy (binding) = 47 % Efficacy of the compound at human progesterone receptor in T47D human breast cancer cell. ChEMBL. 12781198
Efficacy (binding) = 72 % Efficacy at human progesterone receptor in CV-1 cells. ChEMBL. 12781198
Efficacy (binding) = 72 % Efficacy at human progesterone receptor in CV-1 cells. ChEMBL. 12781198
Efficacy (functional) = 76 % Antagonist efficacy for Androgen receptor ChEMBL. 12781198
Efficacy (functional) = 76 % Antagonist efficacy for Androgen receptor ChEMBL. 12781198
Efficacy (functional) = 79 % Antagonist efficacy for glucocorticoid receptor ChEMBL. 12781198
Efficacy (functional) = 79 % Antagonist efficacy for glucocorticoid receptor ChEMBL. 12781198
IC50 (functional) nM Inhibition of antagonist activity towards Estrogen receptor; Not active ChEMBL. 12781198
IC50 (functional) nM Inhibition of antagonist activity towards mineralocorticoid receptor (hMR); Not active ChEMBL. 12781198
IC50 (functional) 0 nM Inhibition of antagonist activity towards Estrogen receptor; Not active ChEMBL. 12781198
IC50 (functional) 0 nM Inhibition of antagonist activity towards mineralocorticoid receptor (hMR); Not active ChEMBL. 12781198
IC50 (functional) = 395 nM Inhibition of antagonist activity towards Androgen receptor ChEMBL. 12781198
IC50 (functional) = 395 nM Inhibition of antagonist activity towards Androgen receptor ChEMBL. 12781198
IC50 (binding) = 485 nM Inhibition of human progesterone receptor activation in T47D human breast cancer cell. ChEMBL. 12781198
IC50 (binding) = 485 nM Inhibition of human progesterone receptor activation in T47D human breast cancer cell. ChEMBL. 12781198
IC50 (functional) = 1929 nM Inhibition of antagonist activity towards glucocorticoid receptor ChEMBL. 12781198
IC50 (functional) = 1929 nM Inhibition of antagonist activity towards glucocorticoid receptor ChEMBL. 12781198
Ki (binding) = -7.82 Displacement of [3H]progesterone from Progesterone receptor ChEMBL. 16821785
Ki (binding) = 15 nM Binding affinity at human progesterone receptor. ChEMBL. 12781198
Ki (binding) = 15 nM Binding affinity at human progesterone receptor. ChEMBL. 12781198
Log Ki (binding) = 7.82 Displacement of [3H]progesterone from Progesterone receptor ChEMBL. 16821785

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

2 literature references were collected for this gene.

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