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Compound Detail

CHEMBL313062

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COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313062
Phase Preclinical
Structure Type MOL
InChI Key MFEARMWUWKRDRV-BQQUOAEZSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
5.78
ALogP
4
HBA
1
HBD
47.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25F3N2O2
MW 454.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.21

Activity Summary

EC50 7 meas. best 7.84
IC50 4 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.72 8.72 1.9 3
Glucocorticoid receptor
CHEMBL2034
 EC50 7.84 7.06 14.4 4
Glucocorticoid receptor
CHEMBL3144
 EC50 7.82 7.82 15.0 1
Mus musculus
CHEMBL375
 EC50 7.82 7.82 15.2 1
Glucocorticoid receptor
CHEMBL3368
 IC50 7.8 7.8 15.8 1
Glucocorticoid receptor
CHEMBL3368
 EC50 7.2 7.2 63.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 1.9 nM 8.72 Compound was tested for inhibitory activity towards human glucocorticoid recepto... 15115388
Glucocorticoid receptor IC50 = 1.9 nM 8.72 Binding affinity for human glucocorticoid receptor 15115388
Glucocorticoid receptor IC50 = 1.9 nM 8.72 Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamet... 15808489
Glucocorticoid receptor EC50 = 14.4 nM 7.84 Ability to induce human IL-6 assay in A549 lung carcinoma cell line. 15115388
Glucocorticoid receptor EC50 = 14.4 nM 7.84 GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells 15808489
Mus musculus EC50 = 15.2 nM 7.82 Ability to induce mouse macrophage IL-6 assay in peritoneal exudate cells harves... 15115388
Glucocorticoid receptor EC50 = 15.0 nM 7.82 GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C... 15808489
Glucocorticoid receptor IC50 = 15.85 nM 7.8 Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfecte... 34676039
Glucocorticoid receptor EC50 = 63.1 nM 7.2 Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfecte... 34676039
Glucocorticoid receptor EC50 = 520.8 nM 6.28 Glucocorticoid induced transactivation of human tyrosine amino transferase in He... 15115388
Glucocorticoid receptor EC50 = 521.0 nM 6.28 Inhibition of GR-mediated tyrosine amino transferase activity in human HepG2 cel... 15808489

Literature References

PubMed DOI Target Context # Activities
34676039 10.1021/acsmedchemlett.1c00379 Glucocorticoid receptor 8
15808489 10.1016/j.bmcl.2005.02.009 Glucocorticoid receptor 5
15115388 10.1021/jm030585i Glucocorticoid receptor 4
15115388 10.1021/jm030585i Glutamine synthetase 1
15115388 10.1021/jm030585i Mus musculus 1
15115388 10.1021/jm030585i Progesterone receptor 1
15115388 10.1021/jm030585i Mineralocorticoid receptor 1
15115388 10.1021/jm030585i Androgen receptor 1
15115388 10.1021/jm030585i Estrogen receptor 1

Data from ChEMBL 36 via Core Engine