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Compound Detail

CHEMBL395506

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C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395506
Phase Preclinical
Structure Type MOL
InChI Key SSAMEZHVGWGDGH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
5.68
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.67
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26FNO2
MW 367.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.24

Activity Summary

IC50 3 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 7.47 7.47 34.0 1
Progesterone receptor
CHEMBL208
 IC50 6.35 6.35 451.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.01 6.01 970.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 34.0 nM 7.47 Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence... 17681466
Progesterone receptor IC50 = 451.0 nM 6.35 Displacement of RU486 from human progesterone receptor by fluorescence polarizat... 17681466
Mineralocorticoid receptor IC50 = 970.0 nM 6.01 Displacement of Dexamethasone from human mineralocorticoid receptor by fluoresce... 17681466

Literature References

PubMed DOI Target Context # Activities
17681466 10.1016/j.bmcl.2007.07.021 Glucocorticoid receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Progesterone receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Mineralocorticoid receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Estrogen receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Liver microsomes 1
17681466 10.1016/j.bmcl.2007.07.021 Fibroblast 1

Data from ChEMBL 36 via Core Engine